2-(3,4-difluorophenyl)sulfanyl-N-methylcyclohexan-1-amine

C13H17F2NS — CID 64614934

IUPAC2-(3,4-difluorophenyl)sulfanyl-N-methylcyclohexan-1-amine
SMILESCNC1CCCCC1Sc1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NS/c1-16-12-4-2-3-5-13(12)17-9-6-7-10(14)11(15)8-9/h6-8,12-13,16H,2-5H2,1H3
InChIKeyQPTUKIOBKZXKSG-UHFFFAOYSA-N
MW257.35 g/mol
LogP3.59
Rot. Bonds3

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

2-(3,4-difluorophenyl)sulfanyl-N-methylcyclohexan-1-amine (PubChem CID 64614934) has the molecular formula C13H17F2NS and a molecular weight of 257.35 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)sulfanyl-N-methylcyclohexan-1-amine.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)sulfanyl-N-methylcyclohexan-1-amine
PubChem CID64614934
Molecular FormulaC13H17F2NS
Molecular Weight257.35 g/mol
Exact Mass257.10
IUPAC Name2-(3,4-difluorophenyl)sulfanyl-N-methylcyclohexan-1-amine
SMILESCNC1CCCCC1Sc1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NS/c1-16-12-4-2-3-5-13(12)17-9-6-7-10(14)11(15)8-9/h6-8,12-13,16H,2-5H2,1H3
InChIKeyQPTUKIOBKZXKSG-UHFFFAOYSA-N
XLogP3.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-2-naphthalen-2-ylsulfanylcyclohexan-1-amine
CID 64648280
2-(2,5-difluorophenyl)sulfanyl-N-methylcyclooctan-1-amine
CID 64648291
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-methylcycloheptan-1-amine
CID 64647886
2-(2,5-difluorophenyl)sulfanyl-N-methylcycloheptan-1-amine
CID 64649448
N-methyl-2-phenylsulfanylcyclododecan-1-amine
CID 64619988
2-(2,4-difluorophenyl)sulfanyl-N-methylcyclooctan-1-amine
CID 64613286
2-(2-fluorophenyl)sulfanyl-N-methylcycloheptan-1-amine
CID 64621640
2-(3,4-difluorophenyl)sulfanylcyclohexane-1-carboxylic acid
CID 55179561
4-cyclopropylsulfanyl-1,2-difluorobenzene
CID 130693987
N-ethyl-2-(4-fluorophenyl)sulfanylcyclooctan-1-amine
CID 64620707
2-(2,4-dimethylphenyl)sulfanyl-N-methylcyclooctan-1-amine
CID 64620313
(3R)-3-(3,4-difluorophenyl)sulfanyl-1-azabicyclo[2.2.2]octane
CID 68556244

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-N-methylcyclohexan-1-amine?
The IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-N-methylcyclohexan-1-amine (CID 64614934) is 2-(3,4-difluorophenyl)sulfanyl-N-methylcyclohexan-1-amine.
What is the SMILES notation for 2-(3,4-difluorophenyl)sulfanyl-N-methylcyclohexan-1-amine?
The canonical SMILES for 2-(3,4-difluorophenyl)sulfanyl-N-methylcyclohexan-1-amine is CNC1CCCCC1Sc1ccc(F)c(F)c1.
What is the InChIKey of 2-(3,4-difluorophenyl)sulfanyl-N-methylcyclohexan-1-amine?
The InChIKey is QPTUKIOBKZXKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NS/c1-16-12-4-2-3-5-13(12)17-9-6-7-10(14)11(15)8-9/h6-8,12-13,16H,2-5H2,1H3.
What are the key properties of 2-(3,4-difluorophenyl)sulfanyl-N-methylcyclohexan-1-amine?
2-(3,4-difluorophenyl)sulfanyl-N-methylcyclohexan-1-amine has a molecular weight of 257.35 g/mol, XLogP of 3.59, 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-N-methylcyclohexan-1-amine is sourced from PubChem (CID 64614934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).