2-(3,4-difluorophenyl)sulfanyl-4-ethylcyclohexan-1-amine

C14H19F2NS — CID 64613266

IUPAC2-(3,4-difluorophenyl)sulfanyl-4-ethylcyclohexan-1-amine
SMILESCCC1CCC(N)C(Sc2ccc(F)c(F)c2)C1
InChIInChI=1S/C14H19F2NS/c1-2-9-3-6-13(17)14(7-9)18-10-4-5-11(15)12(16)8-10/h4-5,8-9,13-14H,2-3,6-7,17H2,1H3
InChIKeySNRSMUGOAUGKAV-UHFFFAOYSA-N
MW271.38 g/mol
LogP3.96
Rot. Bonds3

About 2-(3,4-difluorophenyl)sulfanyl-4-ethylcyclohexan-1-amine

2-(3,4-difluorophenyl)sulfanyl-4-ethylcyclohexan-1-amine (PubChem CID 64613266) has the molecular formula C14H19F2NS and a molecular weight of 271.38 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)sulfanyl-4-ethylcyclohexan-1-amine.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)sulfanyl-4-ethylcyclohexan-1-amine
PubChem CID64613266
Molecular FormulaC14H19F2NS
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name2-(3,4-difluorophenyl)sulfanyl-4-ethylcyclohexan-1-amine
SMILESCCC1CCC(N)C(Sc2ccc(F)c(F)c2)C1
InChIInChI=1S/C14H19F2NS/c1-2-9-3-6-13(17)14(7-9)18-10-4-5-11(15)12(16)8-10/h4-5,8-9,13-14H,2-3,6-7,17H2,1H3
InChIKeySNRSMUGOAUGKAV-UHFFFAOYSA-N
XLogP3.96
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-4-ethylcyclohexan-1-amine?
The IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-4-ethylcyclohexan-1-amine (CID 64613266) is 2-(3,4-difluorophenyl)sulfanyl-4-ethylcyclohexan-1-amine.
What is the SMILES notation for 2-(3,4-difluorophenyl)sulfanyl-4-ethylcyclohexan-1-amine?
The canonical SMILES for 2-(3,4-difluorophenyl)sulfanyl-4-ethylcyclohexan-1-amine is CCC1CCC(N)C(Sc2ccc(F)c(F)c2)C1.
What is the InChIKey of 2-(3,4-difluorophenyl)sulfanyl-4-ethylcyclohexan-1-amine?
The InChIKey is SNRSMUGOAUGKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NS/c1-2-9-3-6-13(17)14(7-9)18-10-4-5-11(15)12(16)8-10/h4-5,8-9,13-14H,2-3,6-7,17H2,1H3.
What are the key properties of 2-(3,4-difluorophenyl)sulfanyl-4-ethylcyclohexan-1-amine?
2-(3,4-difluorophenyl)sulfanyl-4-ethylcyclohexan-1-amine has a molecular weight of 271.38 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)sulfanyl-4-ethylcyclohexan-1-amine is sourced from PubChem (CID 64613266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).