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;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoro-N-methylaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide;1-(5-tert-butyl-2-fluorophenyl)-4-methylpiperazine

C159H225ClF10N8O7 — CID 158931321

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;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoro-N-methylaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide;1-(5-tert-butyl-2-fluorophenyl)-4-methylpiperazine

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;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoro-N-methylaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide;1-(5-tert-butyl-2-fluorophenyl)-4-methylpiperazine (PubChem CID 158931321) has the molecular formula C159H225ClF10N8O7 and a molecular weight of 2592.07 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;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoro-N-methylaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide;1-(5-tert-butyl-2-fluorophenyl)-4-methylpiperazine.

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;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoro-N-methylaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide;1-(5-tert-butyl-2-fluorophenyl)-4-methylpiperazine
• PubChem CID: 158931321
• Molecular Formula: C159H225ClF10N8O7
• Molecular Weight: 2592.07 g/mol
• Exact Mass: 2589.74
• 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;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoro-N-methylaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide;1-(5-tert-butyl-2-fluorophenyl)-4-methylpiperazine
• SMILES: CC(C)(C)c1cc(Cl)cc(OCC2CC2)c1.CC(C)(C)c1cc(F)cc(NCC2CC2)c1.CC(C)(C)c1ccc(F)c(NC(=O)C2CC2)c1.CC(C)(C)c1ccc(F)c(NCC2CC2)c1.CC(C)(C)c1ccc(F)c(OCCN2CCCCC2)c1.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])(CC)Oc1cc(F)cc(C(C)(C)C)c1.[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/C17H26FNO.C15H23FN2.C15H20FNO.C15H22FN.C14H19ClO.C14H18FNO.2C14H20FN.2C14H19FO.C13H19FO/c1-17(2,3)14-7-8-15(18)16(13-14)20-12-11-19-9-5-4-6-10-19;1-15(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)12-7-8-13(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)10-6-7-11(15)12(8-10)16-13(17)9-4-5-9;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;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;1-5-6-15-12-8-10(13(2,3)4)7-11(14)9-12/h7-8,13H,4-6,9-12H2,1-3H3;5-6,11H,7-10H2,1-4H3;7-10H,5-6H2,1-4H3;7-9,11H,5-6,10H2,1-4H3;6-8,10H,4-5,9H2,1-3H3;6-9H,4-5H2,1-3H3,(H,16,17);2*6-8,10,16H,4-5,9H2,1-3H3;2*6-8,10H,4-5,9H2,1-3H3;7-9H,5-6H2,1-4H3/i;;;;;;;;2*9D2;6D2
• InChIKey: JJCDZCXUMBWCHT-BLZRDUMDSA-N
• XLogP: 41.85
• TPSA: 132.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2592.07
LogP ≤ 5	41.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoro-N-methylaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide;1-(5-tert-butyl-2-fluorophenyl)-4-methylpiperazine?

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;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoro-N-methylaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide;1-(5-tert-butyl-2-fluorophenyl)-4-methylpiperazine (CID 158931321) 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;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoro-N-methylaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide;1-(5-tert-butyl-2-fluorophenyl)-4-methylpiperazine.

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;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoro-N-methylaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide;1-(5-tert-butyl-2-fluorophenyl)-4-methylpiperazine?

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;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoro-N-methylaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide;1-(5-tert-butyl-2-fluorophenyl)-4-methylpiperazine is CC(C)(C)c1cc(Cl)cc(OCC2CC2)c1.CC(C)(C)c1cc(F)cc(NCC2CC2)c1.CC(C)(C)c1ccc(F)c(NC(=O)C2CC2)c1.CC(C)(C)c1ccc(F)c(NCC2CC2)c1.CC(C)(C)c1ccc(F)c(OCCN2CCCCC2)c1.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])(CC)Oc1cc(F)cc(C(C)(C)C)c1.[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;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoro-N-methylaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide;1-(5-tert-butyl-2-fluorophenyl)-4-methylpiperazine?

The InChIKey is JJCDZCXUMBWCHT-BLZRDUMDSA-N. The full InChI is InChI=1S/C17H26FNO.C15H23FN2.C15H20FNO.C15H22FN.C14H19ClO.C14H18FNO.2C14H20FN.2C14H19FO.C13H19FO/c1-17(2,3)14-7-8-15(18)16(13-14)20-12-11-19-9-5-4-6-10-19;1-15(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)12-7-8-13(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)10-6-7-11(15)12(8-10)16-13(17)9-4-5-9;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;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;1-5-6-15-12-8-10(13(2,3)4)7-11(14)9-12/h7-8,13H,4-6,9-12H2,1-3H3;5-6,11H,7-10H2,1-4H3;7-10H,5-6H2,1-4H3;7-9,11H,5-6,10H2,1-4H3;6-8,10H,4-5,9H2,1-3H3;6-9H,4-5H2,1-3H3,(H,16,17);2*6-8,10,16H,4-5,9H2,1-3H3;2*6-8,10H,4-5,9H2,1-3H3;7-9H,5-6H2,1-4H3/i;;;;;;;;2*9D2;6D2.

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;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoro-N-methylaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide;1-(5-tert-butyl-2-fluorophenyl)-4-methylpiperazine?

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;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoro-N-methylaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide;1-(5-tert-butyl-2-fluorophenyl)-4-methylpiperazine has a molecular weight of 2592.07 g/mol, XLogP of 41.85, 30 rotatable bonds, 3 hydrogen bond donors, and 13 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;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoroaniline;5-tert-butyl-N-(cyclopropylmethyl)-2-fluoro-N-methylaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide;1-(5-tert-butyl-2-fluorophenyl)-4-methylpiperazine is sourced from PubChem (CID 158931321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).