1-(2,2-difluoro-2-phenylethyl)sulfanylbutan-2-amine

C12H17F2NS — CID 116789623

IUPAC1-(2,2-difluoro-2-phenylethyl)sulfanylbutan-2-amine
SMILESCCC(N)CSCC(F)(F)c1ccccc1
InChIInChI=1S/C12H17F2NS/c1-2-11(15)8-16-9-12(13,14)10-6-4-3-5-7-10/h3-7,11H,2,8-9,15H2,1H3
InChIKeySWVAOSKVTMVWHU-UHFFFAOYSA-N
MW245.34 g/mol
LogP3.25
Rot. Bonds6

About 1-(2,2-difluoro-2-phenylethyl)sulfanylbutan-2-amine

1-(2,2-difluoro-2-phenylethyl)sulfanylbutan-2-amine (PubChem CID 116789623) has the molecular formula C12H17F2NS and a molecular weight of 245.34 g/mol. Its IUPAC name is 1-(2,2-difluoro-2-phenylethyl)sulfanylbutan-2-amine.

Molecular Properties

Compound Name1-(2,2-difluoro-2-phenylethyl)sulfanylbutan-2-amine
PubChem CID116789623
Molecular FormulaC12H17F2NS
Molecular Weight245.34 g/mol
Exact Mass245.10
IUPAC Name1-(2,2-difluoro-2-phenylethyl)sulfanylbutan-2-amine
SMILESCCC(N)CSCC(F)(F)c1ccccc1
InChIInChI=1S/C12H17F2NS/c1-2-11(15)8-16-9-12(13,14)10-6-4-3-5-7-10/h3-7,11H,2,8-9,15H2,1H3
InChIKeySWVAOSKVTMVWHU-UHFFFAOYSA-N
XLogP3.25
TPSA26.02 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 ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,2-difluoro-2-phenylethyl)sulfanylpropan-1-amine
CID 116789619
1-phenylsulfanylbutan-2-amine
CID 24973194
2-methoxy-2,2-diphenylacetic acid;pentan-3-amine
CID 173385536
2-(2,2-difluoro-2-phenylethyl)sulfanyl-6-methylaniline
CID 116789633
6,6-difluoro-6-phenylhexan-3-ol
CID 116790314
2-chloro-N-(2,2-difluoro-2-phenylethyl)butan-1-amine
CID 116790612
(2,2-difluoro-2-phenylethyl)hydrazine
CID 116788671
2-fluoro-3-hydroxy-2-phenylpentanoic acid
CID 19860351
2-(2-aminobutylsulfanyl)-N-methyl-N-phenylacetamide
CID 66231060
N-(2,2-difluoro-2-phenylethyl)-2-ethylbutan-1-amine
CID 116789342
1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]butan-2-amine
CID 66230785
3-amino-2-fluoro-2-phenylbutanoic acid
CID 67114338

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-2-phenylethyl)sulfanylbutan-2-amine?
The IUPAC name of 1-(2,2-difluoro-2-phenylethyl)sulfanylbutan-2-amine (CID 116789623) is 1-(2,2-difluoro-2-phenylethyl)sulfanylbutan-2-amine.
What is the SMILES notation for 1-(2,2-difluoro-2-phenylethyl)sulfanylbutan-2-amine?
The canonical SMILES for 1-(2,2-difluoro-2-phenylethyl)sulfanylbutan-2-amine is CCC(N)CSCC(F)(F)c1ccccc1.
What is the InChIKey of 1-(2,2-difluoro-2-phenylethyl)sulfanylbutan-2-amine?
The InChIKey is SWVAOSKVTMVWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NS/c1-2-11(15)8-16-9-12(13,14)10-6-4-3-5-7-10/h3-7,11H,2,8-9,15H2,1H3.
What are the key properties of 1-(2,2-difluoro-2-phenylethyl)sulfanylbutan-2-amine?
1-(2,2-difluoro-2-phenylethyl)sulfanylbutan-2-amine has a molecular weight of 245.34 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-2-phenylethyl)sulfanylbutan-2-amine is sourced from PubChem (CID 116789623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).