N-(3-amino-5-cyclohexylphenyl)-1,1,1-trifluoromethanesulfonamide

C13H17F3N2O2S — CID 154066268

IUPACN-(3-amino-5-cyclohexylphenyl)-1,1,1-trifluoromethanesulfonamide
SMILESNc1cc(NS(=O)(=O)C(F)(F)F)cc(C2CCCCC2)c1
InChIInChI=1S/C13H17F3N2O2S/c14-13(15,16)21(19,20)18-12-7-10(6-11(17)8-12)9-4-2-1-3-5-9/h6-9,18H,1-5,17H2
InChIKeyJTITWKGNWITBCC-UHFFFAOYSA-N
MW322.35 g/mol
LogP3.58
Rot. Bonds3

About N-(3-amino-5-cyclohexylphenyl)-1,1,1-trifluoromethanesulfonamide

N-(3-amino-5-cyclohexylphenyl)-1,1,1-trifluoromethanesulfonamide (PubChem CID 154066268) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is N-(3-amino-5-cyclohexylphenyl)-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-(3-amino-5-cyclohexylphenyl)-1,1,1-trifluoromethanesulfonamide
PubChem CID154066268
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC NameN-(3-amino-5-cyclohexylphenyl)-1,1,1-trifluoromethanesulfonamide
SMILESNc1cc(NS(=O)(=O)C(F)(F)F)cc(C2CCCCC2)c1
InChIInChI=1S/C13H17F3N2O2S/c14-13(15,16)21(19,20)18-12-7-10(6-11(17)8-12)9-4-2-1-3-5-9/h6-9,18H,1-5,17H2
InChIKeyJTITWKGNWITBCC-UHFFFAOYSA-N
XLogP3.58
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-diamino-4-cyclohexylphenol
CID 12501819
bis(4-cyclohexylphenyl)phosphane;trifluoromethanesulfonic acid
CID 171927734
(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylamino)propane-1-sulfonate
CID 121355107
1,3,5-tricyclopentylbenzene
CID 611596
4-cyclohexyl-2,6-difluoroaniline
CID 125450024
N-(3-aminophenyl)-1,1,1-trifluoromethanesulfonamide;methane;pentane
CID 158345532
3-amino-5-cyclohexyl-N,N-diethylbenzamide
CID 171121587
3-cycloheptylaniline
CID 22019641
2-amino-4,6-dicyclohexylphenol
CID 139812455
5-cyclohexyl-2-(trifluoromethyl)pyridin-3-amine
CID 83919566
2-amino-4,6-dicyclohexylphenol;hydrochloride
CID 139812454
tricyclohexylphosphane;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 158312526

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-5-cyclohexylphenyl)-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-(3-amino-5-cyclohexylphenyl)-1,1,1-trifluoromethanesulfonamide (CID 154066268) is N-(3-amino-5-cyclohexylphenyl)-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-(3-amino-5-cyclohexylphenyl)-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-(3-amino-5-cyclohexylphenyl)-1,1,1-trifluoromethanesulfonamide is Nc1cc(NS(=O)(=O)C(F)(F)F)cc(C2CCCCC2)c1.
What is the InChIKey of N-(3-amino-5-cyclohexylphenyl)-1,1,1-trifluoromethanesulfonamide?
The InChIKey is JTITWKGNWITBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c14-13(15,16)21(19,20)18-12-7-10(6-11(17)8-12)9-4-2-1-3-5-9/h6-9,18H,1-5,17H2.
What are the key properties of N-(3-amino-5-cyclohexylphenyl)-1,1,1-trifluoromethanesulfonamide?
N-(3-amino-5-cyclohexylphenyl)-1,1,1-trifluoromethanesulfonamide has a molecular weight of 322.35 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-5-cyclohexylphenyl)-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 154066268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).