3-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]cyclohexane-1-carboxamide

C15H19F3N2OS — CID 119795110

IUPAC3-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]cyclohexane-1-carboxamide
SMILESNC1CCCC(C(=O)Nc2cc(F)ccc2SCC(F)F)C1
InChIInChI=1S/C15H19F3N2OS/c16-10-4-5-13(22-8-14(17)18)12(7-10)20-15(21)9-2-1-3-11(19)6-9/h4-5,7,9,11,14H,1-3,6,8,19H2,(H,20,21)
InChIKeyKQJWJGKWJQSSRJ-UHFFFAOYSA-N
MW332.39 g/mol
LogP3.64
Rot. Bonds5

About 3-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]cyclohexane-1-carboxamide

3-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]cyclohexane-1-carboxamide (PubChem CID 119795110) has the molecular formula C15H19F3N2OS and a molecular weight of 332.39 g/mol. Its IUPAC name is 3-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]cyclohexane-1-carboxamide
PubChem CID119795110
Molecular FormulaC15H19F3N2OS
Molecular Weight332.39 g/mol
Exact Mass332.12
IUPAC Name3-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]cyclohexane-1-carboxamide
SMILESNC1CCCC(C(=O)Nc2cc(F)ccc2SCC(F)F)C1
InChIInChI=1S/C15H19F3N2OS/c16-10-4-5-13(22-8-14(17)18)12(7-10)20-15(21)9-2-1-3-11(19)6-9/h4-5,7,9,11,14H,1-3,6,8,19H2,(H,20,21)
InChIKeyKQJWJGKWJQSSRJ-UHFFFAOYSA-N
XLogP3.64
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-2-hydroxycyclopentane-1-carboxamide
CID 110015903
3-amino-N-(2,5-difluorophenyl)cyclohexane-1-carboxamide
CID 55146164
2-[(3-aminocyclohexanecarbonyl)amino]-5-fluorobenzoic acid
CID 63047302
3-amino-N-(2,4-difluorophenyl)cyclohexane-1-carboxamide;hydrochloride
CID 119673269
3-amino-N-(2-bromo-4-fluorophenyl)cyclohexane-1-carboxamide
CID 55147503
3-amino-N-[4-fluoro-2-(4-fluorophenyl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119771657
3-amino-N-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119702541
3-amino-N-(2-bromo-5-fluorophenyl)cyclopentane-1-carboxamide
CID 103808505
3-amino-N-[1-(2,4-difluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 63043413
3-amino-N-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]cyclopentane-1-carboxamide
CID 119702540
3-amino-N-(2-fluoro-4-methylphenyl)cyclohexane-1-carboxamide;hydrochloride
CID 119675270
3-amino-N-[5-fluoro-2-(1-methylimidazol-2-yl)sulfanylphenyl]cyclopentane-1-carboxamide
CID 119759543

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]cyclohexane-1-carboxamide?
The IUPAC name of 3-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]cyclohexane-1-carboxamide (CID 119795110) is 3-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 3-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]cyclohexane-1-carboxamide?
The canonical SMILES for 3-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]cyclohexane-1-carboxamide is NC1CCCC(C(=O)Nc2cc(F)ccc2SCC(F)F)C1.
What is the InChIKey of 3-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]cyclohexane-1-carboxamide?
The InChIKey is KQJWJGKWJQSSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2OS/c16-10-4-5-13(22-8-14(17)18)12(7-10)20-15(21)9-2-1-3-11(19)6-9/h4-5,7,9,11,14H,1-3,6,8,19H2,(H,20,21).
What are the key properties of 3-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]cyclohexane-1-carboxamide?
3-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]cyclohexane-1-carboxamide has a molecular weight of 332.39 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 119795110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).