3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-amine

C10H12F3NS — CID 112693648

IUPAC3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-amine
SMILESCSc1ccc(C(N)CC(F)(F)F)cc1
InChIInChI=1S/C10H12F3NS/c1-15-8-4-2-7(3-5-8)9(14)6-10(11,12)13/h2-5,9H,6,14H2,1H3
InChIKeyMSDJFJGBKAERIV-UHFFFAOYSA-N
MW235.27 g/mol
LogP3.36
Rot. Bonds3

About 3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-amine

3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-amine (PubChem CID 112693648) has the molecular formula C10H12F3NS and a molecular weight of 235.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-amine
PubChem CID112693648
Molecular FormulaC10H12F3NS
Molecular Weight235.27 g/mol
Exact Mass235.06
IUPAC Name3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-amine
SMILESCSc1ccc(C(N)CC(F)(F)F)cc1
InChIInChI=1S/C10H12F3NS/c1-15-8-4-2-7(3-5-8)9(14)6-10(11,12)13/h2-5,9H,6,14H2,1H3
InChIKeyMSDJFJGBKAERIV-UHFFFAOYSA-N
XLogP3.36
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-3-fluoro-1-(4-methylsulfanylphenyl)propan-1-amine;hydrochloride
CID 171212727
(1R)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propan-1-amine
CID 171198392
3-methylsulfanyl-1-(4-methylsulfanylphenyl)propan-1-amine
CID 116831551
(1R)-2-methoxy-1-(4-methylsulfanylphenyl)ethanamine
CID 55270386
(1R)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 171198393
1-(4-ethoxyphenyl)-3,3,3-trifluoropropan-1-amine
CID 43197123
4-[(1S)-1-amino-3,3,3-trifluoropropyl]benzonitrile
CID 124518543
(4-methylsulfanylphenyl)-[4-(trifluoromethyl)phenyl]methanamine
CID 115852240
4-(1-amino-3,3,3-trifluoropropyl)benzonitrile
CID 122174182
(1S)-2,2,3,3,3-pentafluoro-1-(4-methylsulfanylphenyl)propan-1-amine;hydrochloride
CID 171311910
(1R)-3,3,3-trifluoro-1-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 103693878
(1S)-3,3,3-trifluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-amine;hydrochloride
CID 171234453

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-amine?
The IUPAC name of 3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-amine (CID 112693648) is 3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-amine is CSc1ccc(C(N)CC(F)(F)F)cc1.
What is the InChIKey of 3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-amine?
The InChIKey is MSDJFJGBKAERIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NS/c1-15-8-4-2-7(3-5-8)9(14)6-10(11,12)13/h2-5,9H,6,14H2,1H3.
What are the key properties of 3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-amine?
3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-amine has a molecular weight of 235.27 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-amine is sourced from PubChem (CID 112693648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).