1-[3,5-difluoro-4-(3-methylphenyl)sulfanylphenyl]butan-2-amine

C17H19F2NS — CID 63818193

IUPAC1-[3,5-difluoro-4-(3-methylphenyl)sulfanylphenyl]butan-2-amine
SMILESCCC(N)Cc1cc(F)c(Sc2cccc(C)c2)c(F)c1
InChIInChI=1S/C17H19F2NS/c1-3-13(20)8-12-9-15(18)17(16(19)10-12)21-14-6-4-5-11(2)7-14/h4-7,9-10,13H,3,8,20H2,1-2H3
InChIKeyFJRUJXSMMYCFNI-UHFFFAOYSA-N
MW307.41 g/mol
LogP4.70
Rot. Bonds5

About 1-[3,5-difluoro-4-(3-methylphenyl)sulfanylphenyl]butan-2-amine

1-[3,5-difluoro-4-(3-methylphenyl)sulfanylphenyl]butan-2-amine (PubChem CID 63818193) has the molecular formula C17H19F2NS and a molecular weight of 307.41 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-(3-methylphenyl)sulfanylphenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3,5-difluoro-4-(3-methylphenyl)sulfanylphenyl]butan-2-amine
PubChem CID63818193
Molecular FormulaC17H19F2NS
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name1-[3,5-difluoro-4-(3-methylphenyl)sulfanylphenyl]butan-2-amine
SMILESCCC(N)Cc1cc(F)c(Sc2cccc(C)c2)c(F)c1
InChIInChI=1S/C17H19F2NS/c1-3-13(20)8-12-9-15(18)17(16(19)10-12)21-14-6-4-5-11(2)7-14/h4-7,9-10,13H,3,8,20H2,1-2H3
InChIKeyFJRUJXSMMYCFNI-UHFFFAOYSA-N
XLogP4.70
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3,5-difluoro-4-(3-methylphenyl)sulfanylphenyl]methyl]ethanamine
CID 63812673
[3-fluoro-4-(3-methylphenyl)sulfanylphenyl]methanamine
CID 61245088
1-[3,5-difluoro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]butan-2-amine
CID 106927064
(1S)-1-[2-fluoro-6-(3-methylphenyl)sulfanylphenyl]ethanamine
CID 78938825
1-[3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)phenyl]butan-2-amine
CID 63835376
1-[2-(3-methylphenyl)pyrimidin-5-yl]butan-2-amine
CID 62757551
(2S)-1-(3,5-dimethylphenyl)butan-2-amine
CID 104932267
[2-fluoro-6-(3-methylphenyl)sulfanylphenyl]methanamine
CID 79515180
1-[4-(3-bromophenyl)sulfanyl-3-methylphenyl]butan-2-amine
CID 63819363
1-[2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]butan-2-amine
CID 66071499
1-[4-(2,4-difluorophenyl)sulfanylphenyl]butan-2-amine
CID 63819664
1-[4-(3-bromophenoxy)-3,5-difluorophenyl]butan-2-amine
CID 63802603

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-4-(3-methylphenyl)sulfanylphenyl]butan-2-amine?
The IUPAC name of 1-[3,5-difluoro-4-(3-methylphenyl)sulfanylphenyl]butan-2-amine (CID 63818193) is 1-[3,5-difluoro-4-(3-methylphenyl)sulfanylphenyl]butan-2-amine.
What is the SMILES notation for 1-[3,5-difluoro-4-(3-methylphenyl)sulfanylphenyl]butan-2-amine?
The canonical SMILES for 1-[3,5-difluoro-4-(3-methylphenyl)sulfanylphenyl]butan-2-amine is CCC(N)Cc1cc(F)c(Sc2cccc(C)c2)c(F)c1.
What is the InChIKey of 1-[3,5-difluoro-4-(3-methylphenyl)sulfanylphenyl]butan-2-amine?
The InChIKey is FJRUJXSMMYCFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NS/c1-3-13(20)8-12-9-15(18)17(16(19)10-12)21-14-6-4-5-11(2)7-14/h4-7,9-10,13H,3,8,20H2,1-2H3.
What are the key properties of 1-[3,5-difluoro-4-(3-methylphenyl)sulfanylphenyl]butan-2-amine?
1-[3,5-difluoro-4-(3-methylphenyl)sulfanylphenyl]butan-2-amine has a molecular weight of 307.41 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-difluoro-4-(3-methylphenyl)sulfanylphenyl]butan-2-amine is sourced from PubChem (CID 63818193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).