1,1,1-trifluoro-3-(4-methylsulfanylphenyl)propan-2-amine

C10H12F3NS — CID 84698548

IUPAC1,1,1-trifluoro-3-(4-methylsulfanylphenyl)propan-2-amine
SMILESCSc1ccc(CC(N)C(F)(F)F)cc1
InChIInChI=1S/C10H12F3NS/c1-15-8-4-2-7(3-5-8)6-9(14)10(11,12)13/h2-5,9H,6,14H2,1H3
InChIKeyKZRAMEWSMVLVDZ-UHFFFAOYSA-N
MW235.27 g/mol
LogP2.84
Rot. Bonds3

About 1,1,1-trifluoro-3-(4-methylsulfanylphenyl)propan-2-amine

1,1,1-trifluoro-3-(4-methylsulfanylphenyl)propan-2-amine (PubChem CID 84698548) has the molecular formula C10H12F3NS and a molecular weight of 235.27 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(4-methylsulfanylphenyl)propan-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(4-methylsulfanylphenyl)propan-2-amine
PubChem CID84698548
Molecular FormulaC10H12F3NS
Molecular Weight235.27 g/mol
Exact Mass235.06
IUPAC Name1,1,1-trifluoro-3-(4-methylsulfanylphenyl)propan-2-amine
SMILESCSc1ccc(CC(N)C(F)(F)F)cc1
InChIInChI=1S/C10H12F3NS/c1-15-8-4-2-7(3-5-8)6-9(14)10(11,12)13/h2-5,9H,6,14H2,1H3
InChIKeyKZRAMEWSMVLVDZ-UHFFFAOYSA-N
XLogP2.84
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 ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-amino-3,3,3-trifluoropropyl)-2-fluoroaniline;hydrochloride
CID 117046713
2-(4-iodophenyl)-1-(4-methylsulfanylphenyl)ethanamine
CID 115864349
2-(4-chlorophenyl)-1-(4-methylsulfanylphenyl)ethanamine
CID 79217380
3-amino-4-(4-methylsulfanylphenyl)butanoic acid
CID 82473469
3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-amine
CID 112693648
N-[(4-methylsulfanylphenyl)methyl]-N-(trifluoromethyl)propan-2-amine
CID 71648546
1-(4-methylsulfanylphenyl)-2-phenylethanamine
CID 79217379
1-ethyl-4-methylsulfanylbenzene;methanamine
CID 168997767
(2R)-1,1,1-trifluoro-3-thiophen-3-ylpropan-2-amine
CID 94413392
1-ethyl-4-methylsulfanylbenzene
CID 142218139
(4-methylsulfanylphenyl)-[4-(trifluoromethyl)phenyl]methanamine
CID 115852240
N-methyl-N-[1-(4-methylsulfanylphenyl)propan-2-yl]hydroxylamine
CID 44613190

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(4-methylsulfanylphenyl)propan-2-amine?
The IUPAC name of 1,1,1-trifluoro-3-(4-methylsulfanylphenyl)propan-2-amine (CID 84698548) is 1,1,1-trifluoro-3-(4-methylsulfanylphenyl)propan-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-3-(4-methylsulfanylphenyl)propan-2-amine?
The canonical SMILES for 1,1,1-trifluoro-3-(4-methylsulfanylphenyl)propan-2-amine is CSc1ccc(CC(N)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-3-(4-methylsulfanylphenyl)propan-2-amine?
The InChIKey is KZRAMEWSMVLVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NS/c1-15-8-4-2-7(3-5-8)6-9(14)10(11,12)13/h2-5,9H,6,14H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-(4-methylsulfanylphenyl)propan-2-amine?
1,1,1-trifluoro-3-(4-methylsulfanylphenyl)propan-2-amine has a molecular weight of 235.27 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(4-methylsulfanylphenyl)propan-2-amine is sourced from PubChem (CID 84698548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).