3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;2,2,2-trifluoroethanesulfonyl chloride;2,2,2-trifluoro-N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]ethanesulfonamide

C40H59ClF6N4O4S2 — CID 161397759

IUPAC3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;2,2,2-trifluoroethanesulfonyl chloride;2,2,2-trifluoro-N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]ethanesulfonamide
SMILESCCCCCCN1CC2C(C1)C2(C)c1cccc(N)c1.CCCCCCN1CC2C(C1)C2(C)c1cccc(NS(=O)(=O)CC(F)(F)F)c1.O=S(=O)(Cl)CC(F)(F)F
InChIInChI=1S/C20H29F3N2O2S.C18H28N2.C2H2ClF3O2S/c1-3-4-5-6-10-25-12-17-18(13-25)19(17,2)15-8-7-9-16(11-15)24-28(26,27)14-20(21,22)23;1-3-4-5-6-10-20-12-16-17(13-20)18(16,2)14-8-7-9-15(19)11-14;3-9(7,8)1-2(4,5)6/h7-9,11,17-18,24H,3-6,10,12-14H2,1-2H3;7-9,11,16-17H,3-6,10,12-13,19H2,1-2H3;1H2
InChIKeyVTVFNCLCKWZDOP-UHFFFAOYSA-N
MW873.51 g/mol
LogP9.18
Rot. Bonds16

About 3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;2,2,2-trifluoroethanesulfonyl chloride;2,2,2-trifluoro-N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]ethanesulfonamide

3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;2,2,2-trifluoroethanesulfonyl chloride;2,2,2-trifluoro-N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]ethanesulfonamide (PubChem CID 161397759) has the molecular formula C40H59ClF6N4O4S2 and a molecular weight of 873.51 g/mol. Its IUPAC name is 3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;2,2,2-trifluoroethanesulfonyl chloride;2,2,2-trifluoro-N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]ethanesulfonamide.

Molecular Properties

Compound Name3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;2,2,2-trifluoroethanesulfonyl chloride;2,2,2-trifluoro-N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]ethanesulfonamide
PubChem CID161397759
Molecular FormulaC40H59ClF6N4O4S2
Molecular Weight873.51 g/mol
Exact Mass872.36
IUPAC Name3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;2,2,2-trifluoroethanesulfonyl chloride;2,2,2-trifluoro-N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]ethanesulfonamide
SMILESCCCCCCN1CC2C(C1)C2(C)c1cccc(N)c1.CCCCCCN1CC2C(C1)C2(C)c1cccc(NS(=O)(=O)CC(F)(F)F)c1.O=S(=O)(Cl)CC(F)(F)F
InChIInChI=1S/C20H29F3N2O2S.C18H28N2.C2H2ClF3O2S/c1-3-4-5-6-10-25-12-17-18(13-25)19(17,2)15-8-7-9-16(11-15)24-28(26,27)14-20(21,22)23;1-3-4-5-6-10-20-12-16-17(13-20)18(16,2)14-8-7-9-15(19)11-14;3-9(7,8)1-2(4,5)6/h7-9,11,17-18,24H,3-6,10,12-14H2,1-2H3;7-9,11,16-17H,3-6,10,12-13,19H2,1-2H3;1H2
InChIKeyVTVFNCLCKWZDOP-UHFFFAOYSA-N
XLogP9.18
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.51
LogP ≤ 59.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;2,2,2-trifluoroethanesulfonyl chloride;2,2,2-trifluoro-N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]ethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;2,2,2-trifluoroethanesulfonyl chloride;2,2,2-trifluoro-N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]ethanesulfonamide?
The IUPAC name of 3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;2,2,2-trifluoroethanesulfonyl chloride;2,2,2-trifluoro-N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]ethanesulfonamide (CID 161397759) is 3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;2,2,2-trifluoroethanesulfonyl chloride;2,2,2-trifluoro-N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]ethanesulfonamide.
What is the SMILES notation for 3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;2,2,2-trifluoroethanesulfonyl chloride;2,2,2-trifluoro-N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]ethanesulfonamide?
The canonical SMILES for 3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;2,2,2-trifluoroethanesulfonyl chloride;2,2,2-trifluoro-N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]ethanesulfonamide is CCCCCCN1CC2C(C1)C2(C)c1cccc(N)c1.CCCCCCN1CC2C(C1)C2(C)c1cccc(NS(=O)(=O)CC(F)(F)F)c1.O=S(=O)(Cl)CC(F)(F)F.
What is the InChIKey of 3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;2,2,2-trifluoroethanesulfonyl chloride;2,2,2-trifluoro-N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]ethanesulfonamide?
The InChIKey is VTVFNCLCKWZDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N2O2S.C18H28N2.C2H2ClF3O2S/c1-3-4-5-6-10-25-12-17-18(13-25)19(17,2)15-8-7-9-16(11-15)24-28(26,27)14-20(21,22)23;1-3-4-5-6-10-20-12-16-17(13-20)18(16,2)14-8-7-9-15(19)11-14;3-9(7,8)1-2(4,5)6/h7-9,11,17-18,24H,3-6,10,12-14H2,1-2H3;7-9,11,16-17H,3-6,10,12-13,19H2,1-2H3;1H2.
What are the key properties of 3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;2,2,2-trifluoroethanesulfonyl chloride;2,2,2-trifluoro-N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]ethanesulfonamide?
3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;2,2,2-trifluoroethanesulfonyl chloride;2,2,2-trifluoro-N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]ethanesulfonamide has a molecular weight of 873.51 g/mol, XLogP of 9.18, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;2,2,2-trifluoroethanesulfonyl chloride;2,2,2-trifluoro-N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]ethanesulfonamide is sourced from PubChem (CID 161397759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).