2-(3,4-difluorophenyl)sulfinyl-4-methylcyclohexan-1-amine

C13H17F2NOS — CID 64653867

IUPAC2-(3,4-difluorophenyl)sulfinyl-4-methylcyclohexan-1-amine
SMILESCC1CCC(N)C(S(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C13H17F2NOS/c1-8-2-5-12(16)13(6-8)18(17)9-3-4-10(14)11(15)7-9/h3-4,7-8,12-13H,2,5-6,16H2,1H3
InChIKeyLNDSXABUEXLQEN-UHFFFAOYSA-N
MW273.35 g/mol
LogP2.59
Rot. Bonds2

About 2-(3,4-difluorophenyl)sulfinyl-4-methylcyclohexan-1-amine

2-(3,4-difluorophenyl)sulfinyl-4-methylcyclohexan-1-amine (PubChem CID 64653867) has the molecular formula C13H17F2NOS and a molecular weight of 273.35 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)sulfinyl-4-methylcyclohexan-1-amine.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)sulfinyl-4-methylcyclohexan-1-amine
PubChem CID64653867
Molecular FormulaC13H17F2NOS
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name2-(3,4-difluorophenyl)sulfinyl-4-methylcyclohexan-1-amine
SMILESCC1CCC(N)C(S(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C13H17F2NOS/c1-8-2-5-12(16)13(6-8)18(17)9-3-4-10(14)11(15)7-9/h3-4,7-8,12-13H,2,5-6,16H2,1H3
InChIKeyLNDSXABUEXLQEN-UHFFFAOYSA-N
XLogP2.59
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 52.59
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)sulfinyl-4-methylcyclohexan-1-amine?
The IUPAC name of 2-(3,4-difluorophenyl)sulfinyl-4-methylcyclohexan-1-amine (CID 64653867) is 2-(3,4-difluorophenyl)sulfinyl-4-methylcyclohexan-1-amine.
What is the SMILES notation for 2-(3,4-difluorophenyl)sulfinyl-4-methylcyclohexan-1-amine?
The canonical SMILES for 2-(3,4-difluorophenyl)sulfinyl-4-methylcyclohexan-1-amine is CC1CCC(N)C(S(=O)c2ccc(F)c(F)c2)C1.
What is the InChIKey of 2-(3,4-difluorophenyl)sulfinyl-4-methylcyclohexan-1-amine?
The InChIKey is LNDSXABUEXLQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NOS/c1-8-2-5-12(16)13(6-8)18(17)9-3-4-10(14)11(15)7-9/h3-4,7-8,12-13H,2,5-6,16H2,1H3.
What are the key properties of 2-(3,4-difluorophenyl)sulfinyl-4-methylcyclohexan-1-amine?
2-(3,4-difluorophenyl)sulfinyl-4-methylcyclohexan-1-amine has a molecular weight of 273.35 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)sulfinyl-4-methylcyclohexan-1-amine is sourced from PubChem (CID 64653867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).