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;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;4-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]morpholine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide

C114H158ClF7N4O8 — CID 162120998

IUPAC1-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;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;4-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]morpholine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide
SMILESCC(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(OCCN2CCOCC2)c1.CN(C(=O)C1CC1)c1cc(C(C)(C)C)ccc1F.[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
InChIInChI=1S/C16H24FNO2.C15H20FNO.C14H19ClO.C14H18FNO.C14H20FN.2C14H19FO.C13H19FO/c1-16(2,3)13-4-5-14(17)15(12-13)20-11-8-18-6-9-19-10-7-18;1-15(2,3)11-7-8-12(16)13(9-11)17(4)14(18)10-5-6-10;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;2*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/h4-5,12H,6-11H2,1-3H3;7-10H,5-6H2,1-4H3;6-8,10H,4-5,9H2,1-3H3;6-9H,4-5H2,1-3H3,(H,16,17);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
InChIKeyZHKCHWJJUBJGPN-FSVURCDJSA-N
MW1887.01 g/mol
LogP29.91
Rot. Bonds23

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;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;4-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]morpholine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide

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;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;4-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]morpholine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide (PubChem CID 162120998) has the molecular formula C114H158ClF7N4O8 and a molecular weight of 1887.01 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;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;4-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]morpholine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide.

Molecular Properties

Compound Name1-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;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;4-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]morpholine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide
PubChem CID162120998
Molecular FormulaC114H158ClF7N4O8
Molecular Weight1887.01 g/mol
Exact Mass1885.20
IUPAC Name1-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;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;4-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]morpholine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide
SMILESCC(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(OCCN2CCOCC2)c1.CN(C(=O)C1CC1)c1cc(C(C)(C)C)ccc1F.[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
InChIInChI=1S/C16H24FNO2.C15H20FNO.C14H19ClO.C14H18FNO.C14H20FN.2C14H19FO.C13H19FO/c1-16(2,3)13-4-5-14(17)15(12-13)20-11-8-18-6-9-19-10-7-18;1-15(2,3)11-7-8-12(16)13(9-11)17(4)14(18)10-5-6-10;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;2*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/h4-5,12H,6-11H2,1-3H3;7-10H,5-6H2,1-4H3;6-8,10H,4-5,9H2,1-3H3;6-9H,4-5H2,1-3H3,(H,16,17);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
InChIKeyZHKCHWJJUBJGPN-FSVURCDJSA-N
XLogP29.91
TPSA120.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms134
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001887.01
LogP ≤ 529.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;4-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]morpholine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide with MolForge

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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;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;4-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]morpholine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide?
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;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;4-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]morpholine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide (CID 162120998) 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;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;4-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]morpholine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide.
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;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;4-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]morpholine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide?
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;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;4-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]morpholine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide 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(OCCN2CCOCC2)c1.CN(C(=O)C1CC1)c1cc(C(C)(C)C)ccc1F.[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;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;4-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]morpholine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide?
The InChIKey is ZHKCHWJJUBJGPN-FSVURCDJSA-N. The full InChI is InChI=1S/C16H24FNO2.C15H20FNO.C14H19ClO.C14H18FNO.C14H20FN.2C14H19FO.C13H19FO/c1-16(2,3)13-4-5-14(17)15(12-13)20-11-8-18-6-9-19-10-7-18;1-15(2,3)11-7-8-12(16)13(9-11)17(4)14(18)10-5-6-10;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;2*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/h4-5,12H,6-11H2,1-3H3;7-10H,5-6H2,1-4H3;6-8,10H,4-5,9H2,1-3H3;6-9H,4-5H2,1-3H3,(H,16,17);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;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;4-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]morpholine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide?
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;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;4-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]morpholine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide has a molecular weight of 1887.01 g/mol, XLogP of 29.91, 23 rotatable bonds, 2 hydrogen bond donors, and 10 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;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;4-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]morpholine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide is sourced from PubChem (CID 162120998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).