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

C12H17F2NS — CID 64614516

IUPAC1-(3,4-difluorophenyl)sulfanyl-N-methylpentan-2-amine
SMILESCCCC(CSc1ccc(F)c(F)c1)NC
InChIInChI=1S/C12H17F2NS/c1-3-4-9(15-2)8-16-10-5-6-11(13)12(14)7-10/h5-7,9,15H,3-4,8H2,1-2H3
InChIKeyBNHIJYBBNGMKBY-UHFFFAOYSA-N
MW245.34 g/mol
LogP3.44
Rot. Bonds6

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

1-(3,4-difluorophenyl)sulfanyl-N-methylpentan-2-amine (PubChem CID 64614516) has the molecular formula C12H17F2NS and a molecular weight of 245.34 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)sulfanyl-N-methylpentan-2-amine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)sulfanyl-N-methylpentan-2-amine
PubChem CID64614516
Molecular FormulaC12H17F2NS
Molecular Weight245.34 g/mol
Exact Mass245.10
IUPAC Name1-(3,4-difluorophenyl)sulfanyl-N-methylpentan-2-amine
SMILESCCCC(CSc1ccc(F)c(F)c1)NC
InChIInChI=1S/C12H17F2NS/c1-3-4-9(15-2)8-16-10-5-6-11(13)12(14)7-10/h5-7,9,15H,3-4,8H2,1-2H3
InChIKeyBNHIJYBBNGMKBY-UHFFFAOYSA-N
XLogP3.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-1-(3-methylphenyl)sulfanylpentan-2-amine
CID 64626090
1-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-methylpentan-2-amine
CID 64648658
1-(3-fluorophenyl)sulfanyl-N-methylhexan-2-amine
CID 66070424
1-(4-chlorophenyl)sulfanyl-3-(3,4-difluorophenyl)-N-methylpropan-2-amine
CID 82909676
1-(3,4-difluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-methylpropan-2-amine
CID 82910565
1-(3,4-difluorophenyl)sulfanyl-N-ethylpropan-2-amine
CID 64613894
1-(4-fluorophenyl)sulfanyl-N-methylnonan-2-amine
CID 66071202
1-(3,4-dimethylphenyl)sulfanyl-N-methylbutan-2-amine
CID 64648565
1-(3-fluorophenyl)sulfanyl-N-propylpentan-2-amine
CID 66071041
1-(4-chlorophenyl)sulfanyl-3-(3,5-difluorophenyl)-N-methylpropan-2-amine
CID 105406467
5,5,5-trifluoro-1-(3-fluorophenyl)sulfanyl-N-methylpentan-2-amine
CID 66072695
1-(3-chloro-4-fluorophenyl)-N-methylpentan-2-amine
CID 103039854

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)sulfanyl-N-methylpentan-2-amine?
The IUPAC name of 1-(3,4-difluorophenyl)sulfanyl-N-methylpentan-2-amine (CID 64614516) is 1-(3,4-difluorophenyl)sulfanyl-N-methylpentan-2-amine.
What is the SMILES notation for 1-(3,4-difluorophenyl)sulfanyl-N-methylpentan-2-amine?
The canonical SMILES for 1-(3,4-difluorophenyl)sulfanyl-N-methylpentan-2-amine is CCCC(CSc1ccc(F)c(F)c1)NC.
What is the InChIKey of 1-(3,4-difluorophenyl)sulfanyl-N-methylpentan-2-amine?
The InChIKey is BNHIJYBBNGMKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NS/c1-3-4-9(15-2)8-16-10-5-6-11(13)12(14)7-10/h5-7,9,15H,3-4,8H2,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)sulfanyl-N-methylpentan-2-amine?
1-(3,4-difluorophenyl)sulfanyl-N-methylpentan-2-amine has a molecular weight of 245.34 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)sulfanyl-N-methylpentan-2-amine is sourced from PubChem (CID 64614516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).