3-(2,2-difluoro-2-phenylethyl)sulfanylpropan-1-amine

C11H15F2NS — CID 116789619

IUPAC3-(2,2-difluoro-2-phenylethyl)sulfanylpropan-1-amine
SMILESNCCCSCC(F)(F)c1ccccc1
InChIInChI=1S/C11H15F2NS/c12-11(13,9-15-8-4-7-14)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9,14H2
InChIKeyQHBIWACKGWXNOM-UHFFFAOYSA-N
MW231.31 g/mol
LogP2.86
Rot. Bonds6

About 3-(2,2-difluoro-2-phenylethyl)sulfanylpropan-1-amine

3-(2,2-difluoro-2-phenylethyl)sulfanylpropan-1-amine (PubChem CID 116789619) has the molecular formula C11H15F2NS and a molecular weight of 231.31 g/mol. Its IUPAC name is 3-(2,2-difluoro-2-phenylethyl)sulfanylpropan-1-amine.

Molecular Properties

Compound Name3-(2,2-difluoro-2-phenylethyl)sulfanylpropan-1-amine
PubChem CID116789619
Molecular FormulaC11H15F2NS
Molecular Weight231.31 g/mol
Exact Mass231.09
IUPAC Name3-(2,2-difluoro-2-phenylethyl)sulfanylpropan-1-amine
SMILESNCCCSCC(F)(F)c1ccccc1
InChIInChI=1S/C11H15F2NS/c12-11(13,9-15-8-4-7-14)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9,14H2
InChIKeyQHBIWACKGWXNOM-UHFFFAOYSA-N
XLogP2.86
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.31
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-difluoro-2-phenylethyl)sulfanylbutan-2-amine
CID 116789623
(2,2-difluoro-2-phenylethyl)hydrazine
CID 116788671
5-tritylsulfanylpentan-1-amine
CID 71533766
2-(2,2-difluoro-2-phenylethoxy)ethanamine
CID 116789855
3-(3-aminopropylsulfanyl)-2,2-dimethyl-N-phenylpropanamide
CID 66218595
3-(3-phenylprop-2-ynylsulfanyl)propan-1-amine
CID 58685062
3-[2-[(2,2-difluoro-2-phenylethyl)amino]ethylsulfanyl]propan-1-ol
CID 114171865
2-(2,2-difluoro-2-phenylethyl)sulfinylethanamine
CID 116790921
3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]propan-1-amine
CID 106220806
(2S)-2,5-diamino-2-phenylpentanoic acid
CID 7141907
2-(2,2-difluoro-2-phenylethyl)sulfanyl-6-methylaniline
CID 116789633
[(2R)-1,1,1,2,3-pentafluoropropan-2-yl]benzene
CID 124636792

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-2-phenylethyl)sulfanylpropan-1-amine?
The IUPAC name of 3-(2,2-difluoro-2-phenylethyl)sulfanylpropan-1-amine (CID 116789619) is 3-(2,2-difluoro-2-phenylethyl)sulfanylpropan-1-amine.
What is the SMILES notation for 3-(2,2-difluoro-2-phenylethyl)sulfanylpropan-1-amine?
The canonical SMILES for 3-(2,2-difluoro-2-phenylethyl)sulfanylpropan-1-amine is NCCCSCC(F)(F)c1ccccc1.
What is the InChIKey of 3-(2,2-difluoro-2-phenylethyl)sulfanylpropan-1-amine?
The InChIKey is QHBIWACKGWXNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NS/c12-11(13,9-15-8-4-7-14)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9,14H2.
What are the key properties of 3-(2,2-difluoro-2-phenylethyl)sulfanylpropan-1-amine?
3-(2,2-difluoro-2-phenylethyl)sulfanylpropan-1-amine has a molecular weight of 231.31 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-2-phenylethyl)sulfanylpropan-1-amine is sourced from PubChem (CID 116789619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).