3-[3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]aniline;N-[3-[3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

C39H56F6N4O2S — CID 159692388

IUPAC3-[3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]aniline;N-[3-[3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
SMILESCCCCCCN1CC2C(C1)C2(CC(F)(F)F)c1cccc(N)c1.CCCCCCN1CC2C(C1)C2(CC(F)(F)F)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C20H29F3N2O2S.C19H27F3N2/c1-3-4-5-6-10-25-12-17-18(13-25)19(17,14-20(21,22)23)15-8-7-9-16(11-15)24-28(2,26)27;1-2-3-4-5-9-24-11-16-17(12-24)18(16,13-19(20,21)22)14-7-6-8-15(23)10-14/h7-9,11,17-18,24H,3-6,10,12-14H2,1-2H3;6-8,10,16-17H,2-5,9,11-13,23H2,1H3
InChIKeyMWORJQILAJXEMX-UHFFFAOYSA-N
MW758.96 g/mol
LogP8.99
Rot. Bonds16

About 3-[3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]aniline;N-[3-[3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

3-[3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]aniline;N-[3-[3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide (PubChem CID 159692388) has the molecular formula C39H56F6N4O2S and a molecular weight of 758.96 g/mol. Its IUPAC name is 3-[3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]aniline;N-[3-[3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name3-[3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]aniline;N-[3-[3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
PubChem CID159692388
Molecular FormulaC39H56F6N4O2S
Molecular Weight758.96 g/mol
Exact Mass758.40
IUPAC Name3-[3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]aniline;N-[3-[3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
SMILESCCCCCCN1CC2C(C1)C2(CC(F)(F)F)c1cccc(N)c1.CCCCCCN1CC2C(C1)C2(CC(F)(F)F)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C20H29F3N2O2S.C19H27F3N2/c1-3-4-5-6-10-25-12-17-18(13-25)19(17,14-20(21,22)23)15-8-7-9-16(11-15)24-28(2,26)27;1-2-3-4-5-9-24-11-16-17(12-24)18(16,13-19(20,21)22)14-7-6-8-15(23)10-14/h7-9,11,17-18,24H,3-6,10,12-14H2,1-2H3;6-8,10,16-17H,2-5,9,11-13,23H2,1H3
InChIKeyMWORJQILAJXEMX-UHFFFAOYSA-N
XLogP8.99
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.96
LogP ≤ 58.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]aniline;N-[3-[3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]aniline;N-[3-[3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The IUPAC name of 3-[3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]aniline;N-[3-[3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide (CID 159692388) is 3-[3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]aniline;N-[3-[3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide.
What is the SMILES notation for 3-[3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]aniline;N-[3-[3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The canonical SMILES for 3-[3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]aniline;N-[3-[3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide is CCCCCCN1CC2C(C1)C2(CC(F)(F)F)c1cccc(N)c1.CCCCCCN1CC2C(C1)C2(CC(F)(F)F)c1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of 3-[3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]aniline;N-[3-[3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The InChIKey is MWORJQILAJXEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N2O2S.C19H27F3N2/c1-3-4-5-6-10-25-12-17-18(13-25)19(17,14-20(21,22)23)15-8-7-9-16(11-15)24-28(2,26)27;1-2-3-4-5-9-24-11-16-17(12-24)18(16,13-19(20,21)22)14-7-6-8-15(23)10-14/h7-9,11,17-18,24H,3-6,10,12-14H2,1-2H3;6-8,10,16-17H,2-5,9,11-13,23H2,1H3.
What are the key properties of 3-[3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]aniline;N-[3-[3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
3-[3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]aniline;N-[3-[3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide has a molecular weight of 758.96 g/mol, XLogP of 8.99, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]aniline;N-[3-[3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 159692388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).