1-tert-butyl-3-chloro-5-(cyclopropylmethoxy)benzene;1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoro-N-methylaniline;5-tert-butyl-2-fluoro-N-methyl-N-propylaniline;3-(5-tert-butyl-2-fluorophenyl)-3-azabicyclo[3.1.0]hexane;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide;1-(5-tert-butyl-2-fluorophenyl)-4-methylpiperazine;4-(5-tert-butyl-2-fluorophenyl)morpholine;1-(5-tert-butyl-2-fluorophenyl)piperazine

C172H243ClF11N11O6 — CID 162025958

About 1-tert-butyl-3-chloro-5-(cyclopropylmethoxy)benzene;1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoro-N-methylaniline;5-tert-butyl-2-fluoro-N-methyl-N-propylaniline;3-(5-tert-butyl-2-fluorophenyl)-3-azabicyclo[3.1.0]hexane;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide;1-(5-tert-butyl-2-fluorophenyl)-4-methylpiperazine;4-(5-tert-butyl-2-fluorophenyl)morpholine;1-(5-tert-butyl-2-fluorophenyl)piperazine

1-tert-butyl-3-chloro-5-(cyclopropylmethoxy)benzene;1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoro-N-methylaniline;5-tert-butyl-2-fluoro-N-methyl-N-propylaniline;3-(5-tert-butyl-2-fluorophenyl)-3-azabicyclo[3.1.0]hexane;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide;1-(5-tert-butyl-2-fluorophenyl)-4-methylpiperazine;4-(5-tert-butyl-2-fluorophenyl)morpholine;1-(5-tert-butyl-2-fluorophenyl)piperazine (PubChem CID 162025958) has the molecular formula C172H243ClF11N11O6 and a molecular weight of 2809.36 g/mol. Its IUPAC name is 1-tert-butyl-3-chloro-5-(cyclopropylmethoxy)benzene;1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoro-N-methylaniline;5-tert-butyl-2-fluoro-N-methyl-N-propylaniline;3-(5-tert-butyl-2-fluorophenyl)-3-azabicyclo[3.1.0]hexane;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide;1-(5-tert-butyl-2-fluorophenyl)-4-methylpiperazine;4-(5-tert-butyl-2-fluorophenyl)morpholine;1-(5-tert-butyl-2-fluorophenyl)piperazine.

Molecular Properties

• Compound Name: 1-tert-butyl-3-chloro-5-(cyclopropylmethoxy)benzene;1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoro-N-methylaniline;5-tert-butyl-2-fluoro-N-methyl-N-propylaniline;3-(5-tert-butyl-2-fluorophenyl)-3-azabicyclo[3.1.0]hexane;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide;1-(5-tert-butyl-2-fluorophenyl)-4-methylpiperazine;4-(5-tert-butyl-2-fluorophenyl)morpholine;1-(5-tert-butyl-2-fluorophenyl)piperazine
• PubChem CID: 162025958
• Molecular Formula: C172H243ClF11N11O6
• Molecular Weight: 2809.36 g/mol
• Exact Mass: 2806.88
• IUPAC Name: 1-tert-butyl-3-chloro-5-(cyclopropylmethoxy)benzene;1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoro-N-methylaniline;5-tert-butyl-2-fluoro-N-methyl-N-propylaniline;3-(5-tert-butyl-2-fluorophenyl)-3-azabicyclo[3.1.0]hexane;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide;1-(5-tert-butyl-2-fluorophenyl)-4-methylpiperazine;4-(5-tert-butyl-2-fluorophenyl)morpholine;1-(5-tert-butyl-2-fluorophenyl)piperazine
• SMILES: CC(C)(C)c1cc(Cl)cc(OCC2CC2)c1.CC(C)(C)c1ccc(F)c(N2CC3CC3C2)c1.CC(C)(C)c1ccc(F)c(N2CCNCC2)c1.CC(C)(C)c1ccc(F)c(N2CCOCC2)c1.CC(C)(C)c1ccc(F)c(NC(=O)C2CC2)c1.CC(C)(C)c1ccc(F)c(NCC2CC2)c1.CCCN(C)c1cc(C(C)(C)C)ccc1F.CN(C(=O)C1CC1)c1cc(C(C)(C)C)ccc1F.CN(CC1CC1)c1cc(C(C)(C)C)ccc1F.CN1CCN(c2cc(C(C)(C)C)ccc2F)CC1.[2H]C([2H])(Oc1cc(C(C)(C)C)ccc1F)C1CC1.[2H]C([2H])(Oc1cc(F)cc(C(C)(C)C)c1)C1CC1
• InChI: InChI=1S/C15H23FN2.C15H20FNO.C15H20FN.C15H22FN.C14H19ClO.C14H21FN2.C14H20FNO.C14H18FNO.C14H20FN.C14H22FN.2C14H19FO/c1-15(2,3)12-5-6-13(16)14(11-12)18-9-7-17(4)8-10-18;1-15(2,3)11-7-8-12(16)13(9-11)17(4)14(18)10-5-6-10;1-15(2,3)12-4-5-13(16)14(7-12)17-8-10-6-11(10)9-17;1-15(2,3)12-7-8-13(16)14(9-12)17(4)10-11-5-6-11;1-14(2,3)11-6-12(15)8-13(7-11)16-9-10-4-5-10;1-14(2,3)11-4-5-12(15)13(10-11)17-8-6-16-7-9-17;1-14(2,3)11-4-5-12(15)13(10-11)16-6-8-17-9-7-16;1-14(2,3)10-6-7-11(15)12(8-10)16-13(17)9-4-5-9;1-14(2,3)11-6-7-12(15)13(8-11)16-9-10-4-5-10;1-6-9-16(5)13-10-11(14(2,3)4)7-8-12(13)15;1-14(2,3)11-6-12(15)8-13(7-11)16-9-10-4-5-10;1-14(2,3)11-6-7-12(15)13(8-11)16-9-10-4-5-10/h5-6,11H,7-10H2,1-4H3;7-10H,5-6H2,1-4H3;4-5,7,10-11H,6,8-9H2,1-3H3;7-9,11H,5-6,10H2,1-4H3;6-8,10H,4-5,9H2,1-3H3;4-5,10,16H,6-9H2,1-3H3;4-5,10H,6-9H2,1-3H3;6-9H,4-5H2,1-3H3,(H,16,17);6-8,10,16H,4-5,9H2,1-3H3;7-8,10H,6,9H2,1-5H3;2*6-8,10H,4-5,9H2,1-3H3/i;;;;;;;;;;2*9D2
• InChIKey: YVJJSKGJTAKTJP-YKIAYAMJSA-N
• XLogP: 43.05
• TPSA: 133.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2809.36
LogP ≤ 5	43.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-chloro-5-(cyclopropylmethoxy)benzene;1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoro-N-methylaniline;5-tert-butyl-2-fluoro-N-methyl-N-propylaniline;3-(5-tert-butyl-2-fluorophenyl)-3-azabicyclo[3.1.0]hexane;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide;1-(5-tert-butyl-2-fluorophenyl)-4-methylpiperazine;4-(5-tert-butyl-2-fluorophenyl)morpholine;1-(5-tert-butyl-2-fluorophenyl)piperazine?

The IUPAC name of 1-tert-butyl-3-chloro-5-(cyclopropylmethoxy)benzene;1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoro-N-methylaniline;5-tert-butyl-2-fluoro-N-methyl-N-propylaniline;3-(5-tert-butyl-2-fluorophenyl)-3-azabicyclo[3.1.0]hexane;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide;1-(5-tert-butyl-2-fluorophenyl)-4-methylpiperazine;4-(5-tert-butyl-2-fluorophenyl)morpholine;1-(5-tert-butyl-2-fluorophenyl)piperazine (CID 162025958) is 1-tert-butyl-3-chloro-5-(cyclopropylmethoxy)benzene;1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoro-N-methylaniline;5-tert-butyl-2-fluoro-N-methyl-N-propylaniline;3-(5-tert-butyl-2-fluorophenyl)-3-azabicyclo[3.1.0]hexane;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide;1-(5-tert-butyl-2-fluorophenyl)-4-methylpiperazine;4-(5-tert-butyl-2-fluorophenyl)morpholine;1-(5-tert-butyl-2-fluorophenyl)piperazine.

What is the SMILES notation for 1-tert-butyl-3-chloro-5-(cyclopropylmethoxy)benzene;1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoro-N-methylaniline;5-tert-butyl-2-fluoro-N-methyl-N-propylaniline;3-(5-tert-butyl-2-fluorophenyl)-3-azabicyclo[3.1.0]hexane;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide;1-(5-tert-butyl-2-fluorophenyl)-4-methylpiperazine;4-(5-tert-butyl-2-fluorophenyl)morpholine;1-(5-tert-butyl-2-fluorophenyl)piperazine?

The canonical SMILES for 1-tert-butyl-3-chloro-5-(cyclopropylmethoxy)benzene;1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoro-N-methylaniline;5-tert-butyl-2-fluoro-N-methyl-N-propylaniline;3-(5-tert-butyl-2-fluorophenyl)-3-azabicyclo[3.1.0]hexane;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide;1-(5-tert-butyl-2-fluorophenyl)-4-methylpiperazine;4-(5-tert-butyl-2-fluorophenyl)morpholine;1-(5-tert-butyl-2-fluorophenyl)piperazine is CC(C)(C)c1cc(Cl)cc(OCC2CC2)c1.CC(C)(C)c1ccc(F)c(N2CC3CC3C2)c1.CC(C)(C)c1ccc(F)c(N2CCNCC2)c1.CC(C)(C)c1ccc(F)c(N2CCOCC2)c1.CC(C)(C)c1ccc(F)c(NC(=O)C2CC2)c1.CC(C)(C)c1ccc(F)c(NCC2CC2)c1.CCCN(C)c1cc(C(C)(C)C)ccc1F.CN(C(=O)C1CC1)c1cc(C(C)(C)C)ccc1F.CN(CC1CC1)c1cc(C(C)(C)C)ccc1F.CN1CCN(c2cc(C(C)(C)C)ccc2F)CC1.[2H]C([2H])(Oc1cc(C(C)(C)C)ccc1F)C1CC1.[2H]C([2H])(Oc1cc(F)cc(C(C)(C)C)c1)C1CC1.

What is the InChIKey of 1-tert-butyl-3-chloro-5-(cyclopropylmethoxy)benzene;1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoro-N-methylaniline;5-tert-butyl-2-fluoro-N-methyl-N-propylaniline;3-(5-tert-butyl-2-fluorophenyl)-3-azabicyclo[3.1.0]hexane;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide;1-(5-tert-butyl-2-fluorophenyl)-4-methylpiperazine;4-(5-tert-butyl-2-fluorophenyl)morpholine;1-(5-tert-butyl-2-fluorophenyl)piperazine?

The InChIKey is YVJJSKGJTAKTJP-YKIAYAMJSA-N. The full InChI is InChI=1S/C15H23FN2.C15H20FNO.C15H20FN.C15H22FN.C14H19ClO.C14H21FN2.C14H20FNO.C14H18FNO.C14H20FN.C14H22FN.2C14H19FO/c1-15(2,3)12-5-6-13(16)14(11-12)18-9-7-17(4)8-10-18;1-15(2,3)11-7-8-12(16)13(9-11)17(4)14(18)10-5-6-10;1-15(2,3)12-4-5-13(16)14(7-12)17-8-10-6-11(10)9-17;1-15(2,3)12-7-8-13(16)14(9-12)17(4)10-11-5-6-11;1-14(2,3)11-6-12(15)8-13(7-11)16-9-10-4-5-10;1-14(2,3)11-4-5-12(15)13(10-11)17-8-6-16-7-9-17;1-14(2,3)11-4-5-12(15)13(10-11)16-6-8-17-9-7-16;1-14(2,3)10-6-7-11(15)12(8-10)16-13(17)9-4-5-9;1-14(2,3)11-6-7-12(15)13(8-11)16-9-10-4-5-10;1-6-9-16(5)13-10-11(14(2,3)4)7-8-12(13)15;1-14(2,3)11-6-12(15)8-13(7-11)16-9-10-4-5-10;1-14(2,3)11-6-7-12(15)13(8-11)16-9-10-4-5-10/h5-6,11H,7-10H2,1-4H3;7-10H,5-6H2,1-4H3;4-5,7,10-11H,6,8-9H2,1-3H3;7-9,11H,5-6,10H2,1-4H3;6-8,10H,4-5,9H2,1-3H3;4-5,10,16H,6-9H2,1-3H3;4-5,10H,6-9H2,1-3H3;6-9H,4-5H2,1-3H3,(H,16,17);6-8,10,16H,4-5,9H2,1-3H3;7-8,10H,6,9H2,1-5H3;2*6-8,10H,4-5,9H2,1-3H3/i;;;;;;;;;;2*9D2.

What are the key properties of 1-tert-butyl-3-chloro-5-(cyclopropylmethoxy)benzene;1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoro-N-methylaniline;5-tert-butyl-2-fluoro-N-methyl-N-propylaniline;3-(5-tert-butyl-2-fluorophenyl)-3-azabicyclo[3.1.0]hexane;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide;1-(5-tert-butyl-2-fluorophenyl)-4-methylpiperazine;4-(5-tert-butyl-2-fluorophenyl)morpholine;1-(5-tert-butyl-2-fluorophenyl)piperazine?

1-tert-butyl-3-chloro-5-(cyclopropylmethoxy)benzene;1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoro-N-methylaniline;5-tert-butyl-2-fluoro-N-methyl-N-propylaniline;3-(5-tert-butyl-2-fluorophenyl)-3-azabicyclo[3.1.0]hexane;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide;1-(5-tert-butyl-2-fluorophenyl)-4-methylpiperazine;4-(5-tert-butyl-2-fluorophenyl)morpholine;1-(5-tert-butyl-2-fluorophenyl)piperazine has a molecular weight of 2809.36 g/mol, XLogP of 43.05, 26 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-chloro-5-(cyclopropylmethoxy)benzene;1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoro-N-methylaniline;5-tert-butyl-2-fluoro-N-methyl-N-propylaniline;3-(5-tert-butyl-2-fluorophenyl)-3-azabicyclo[3.1.0]hexane;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide;1-(5-tert-butyl-2-fluorophenyl)-4-methylpiperazine;4-(5-tert-butyl-2-fluorophenyl)morpholine;1-(5-tert-butyl-2-fluorophenyl)piperazine is sourced from PubChem (CID 162025958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).