3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;1,1,1-trifluoro-N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;trifluoromethanesulfonyl chloride

C38H55ClF6N4O4S2 — CID 158831270

IUPAC3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;1,1,1-trifluoro-N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;trifluoromethanesulfonyl chloride
SMILESCCCCCCN1CC2C(C1)C2(C)c1cccc(N)c1.CCCCCCN1CC2C(C1)C2(C)c1cccc(NS(=O)(=O)C(F)(F)F)c1.O=S(=O)(Cl)C(F)(F)F
InChIInChI=1S/C19H27F3N2O2S.C18H28N2.CClF3O2S/c1-3-4-5-6-10-24-12-16-17(13-24)18(16,2)14-8-7-9-15(11-14)23-27(25,26)19(20,21)22;1-3-4-5-6-10-20-12-16-17(13-20)18(16,2)14-8-7-9-15(19)11-14;2-8(6,7)1(3,4)5/h7-9,11,16-17,23H,3-6,10,12-13H2,1-2H3;7-9,11,16-17H,3-6,10,12-13,19H2,1-2H3;
InChIKeyIXBNOZINGCKXEZ-UHFFFAOYSA-N
MW845.46 g/mol
LogP9.09
Rot. Bonds14

About 3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;1,1,1-trifluoro-N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;trifluoromethanesulfonyl chloride

3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;1,1,1-trifluoro-N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;trifluoromethanesulfonyl chloride (PubChem CID 158831270) has the molecular formula C38H55ClF6N4O4S2 and a molecular weight of 845.46 g/mol. Its IUPAC name is 3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;1,1,1-trifluoro-N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;trifluoromethanesulfonyl chloride.

Molecular Properties

Compound Name3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;1,1,1-trifluoro-N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;trifluoromethanesulfonyl chloride
PubChem CID158831270
Molecular FormulaC38H55ClF6N4O4S2
Molecular Weight845.46 g/mol
Exact Mass844.33
IUPAC Name3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;1,1,1-trifluoro-N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;trifluoromethanesulfonyl chloride
SMILESCCCCCCN1CC2C(C1)C2(C)c1cccc(N)c1.CCCCCCN1CC2C(C1)C2(C)c1cccc(NS(=O)(=O)C(F)(F)F)c1.O=S(=O)(Cl)C(F)(F)F
InChIInChI=1S/C19H27F3N2O2S.C18H28N2.CClF3O2S/c1-3-4-5-6-10-24-12-16-17(13-24)18(16,2)14-8-7-9-15(11-14)23-27(25,26)19(20,21)22;1-3-4-5-6-10-20-12-16-17(13-20)18(16,2)14-8-7-9-15(19)11-14;2-8(6,7)1(3,4)5/h7-9,11,16-17,23H,3-6,10,12-13H2,1-2H3;7-9,11,16-17H,3-6,10,12-13,19H2,1-2H3;
InChIKeyIXBNOZINGCKXEZ-UHFFFAOYSA-N
XLogP9.09
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.46
LogP ≤ 59.09
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'}

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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;1,1,1-trifluoro-N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;trifluoromethanesulfonyl chloride?
The IUPAC name of 3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;1,1,1-trifluoro-N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;trifluoromethanesulfonyl chloride (CID 158831270) is 3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;1,1,1-trifluoro-N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;trifluoromethanesulfonyl chloride.
What is the SMILES notation for 3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;1,1,1-trifluoro-N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;trifluoromethanesulfonyl chloride?
The canonical SMILES for 3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;1,1,1-trifluoro-N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;trifluoromethanesulfonyl chloride is CCCCCCN1CC2C(C1)C2(C)c1cccc(N)c1.CCCCCCN1CC2C(C1)C2(C)c1cccc(NS(=O)(=O)C(F)(F)F)c1.O=S(=O)(Cl)C(F)(F)F.
What is the InChIKey of 3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;1,1,1-trifluoro-N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;trifluoromethanesulfonyl chloride?
The InChIKey is IXBNOZINGCKXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2O2S.C18H28N2.CClF3O2S/c1-3-4-5-6-10-24-12-16-17(13-24)18(16,2)14-8-7-9-15(11-14)23-27(25,26)19(20,21)22;1-3-4-5-6-10-20-12-16-17(13-20)18(16,2)14-8-7-9-15(19)11-14;2-8(6,7)1(3,4)5/h7-9,11,16-17,23H,3-6,10,12-13H2,1-2H3;7-9,11,16-17H,3-6,10,12-13,19H2,1-2H3;.
What are the key properties of 3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;1,1,1-trifluoro-N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;trifluoromethanesulfonyl chloride?
3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;1,1,1-trifluoro-N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;trifluoromethanesulfonyl chloride has a molecular weight of 845.46 g/mol, XLogP of 9.09, 14 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;1,1,1-trifluoro-N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;trifluoromethanesulfonyl chloride is sourced from PubChem (CID 158831270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).