[2-(2,4-difluorophenyl)sulfanyl-4-methylcyclohexyl]methanamine

C14H19F2NS — CID 43529896

IUPAC[2-(2,4-difluorophenyl)sulfanyl-4-methylcyclohexyl]methanamine
SMILESCC1CCC(CN)C(Sc2ccc(F)cc2F)C1
InChIInChI=1S/C14H19F2NS/c1-9-2-3-10(8-17)14(6-9)18-13-5-4-11(15)7-12(13)16/h4-5,7,9-10,14H,2-3,6,8,17H2,1H3
InChIKeyDOZAITXWSCHTCA-UHFFFAOYSA-N
MW271.38 g/mol
LogP3.82
Rot. Bonds3

About [2-(2,4-difluorophenyl)sulfanyl-4-methylcyclohexyl]methanamine

[2-(2,4-difluorophenyl)sulfanyl-4-methylcyclohexyl]methanamine (PubChem CID 43529896) has the molecular formula C14H19F2NS and a molecular weight of 271.38 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)sulfanyl-4-methylcyclohexyl]methanamine.

Molecular Properties

Compound Name[2-(2,4-difluorophenyl)sulfanyl-4-methylcyclohexyl]methanamine
PubChem CID43529896
Molecular FormulaC14H19F2NS
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name[2-(2,4-difluorophenyl)sulfanyl-4-methylcyclohexyl]methanamine
SMILESCC1CCC(CN)C(Sc2ccc(F)cc2F)C1
InChIInChI=1S/C14H19F2NS/c1-9-2-3-10(8-17)14(6-9)18-13-5-4-11(15)7-12(13)16/h4-5,7,9-10,14H,2-3,6,8,17H2,1H3
InChIKeyDOZAITXWSCHTCA-UHFFFAOYSA-N
XLogP3.82
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 ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluorophenyl)sulfanyl-4-methylcyclohexyl]methanamine?
The IUPAC name of [2-(2,4-difluorophenyl)sulfanyl-4-methylcyclohexyl]methanamine (CID 43529896) is [2-(2,4-difluorophenyl)sulfanyl-4-methylcyclohexyl]methanamine.
What is the SMILES notation for [2-(2,4-difluorophenyl)sulfanyl-4-methylcyclohexyl]methanamine?
The canonical SMILES for [2-(2,4-difluorophenyl)sulfanyl-4-methylcyclohexyl]methanamine is CC1CCC(CN)C(Sc2ccc(F)cc2F)C1.
What is the InChIKey of [2-(2,4-difluorophenyl)sulfanyl-4-methylcyclohexyl]methanamine?
The InChIKey is DOZAITXWSCHTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NS/c1-9-2-3-10(8-17)14(6-9)18-13-5-4-11(15)7-12(13)16/h4-5,7,9-10,14H,2-3,6,8,17H2,1H3.
What are the key properties of [2-(2,4-difluorophenyl)sulfanyl-4-methylcyclohexyl]methanamine?
[2-(2,4-difluorophenyl)sulfanyl-4-methylcyclohexyl]methanamine has a molecular weight of 271.38 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluorophenyl)sulfanyl-4-methylcyclohexyl]methanamine is sourced from PubChem (CID 43529896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).