3-(2-amino-4-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-ol

C10H12F3NOS — CID 63901290

IUPAC3-(2-amino-4-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-ol
SMILESCc1ccc(SCC(O)C(F)(F)F)c(N)c1
InChIInChI=1S/C10H12F3NOS/c1-6-2-3-8(7(14)4-6)16-5-9(15)10(11,12)13/h2-4,9,15H,5,14H2,1H3
InChIKeyFOVHKTPMDALWGN-UHFFFAOYSA-N
MW251.27 g/mol
LogP2.59
Rot. Bonds3

About 3-(2-amino-4-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-ol

3-(2-amino-4-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-ol (PubChem CID 63901290) has the molecular formula C10H12F3NOS and a molecular weight of 251.27 g/mol. Its IUPAC name is 3-(2-amino-4-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-(2-amino-4-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-ol
PubChem CID63901290
Molecular FormulaC10H12F3NOS
Molecular Weight251.27 g/mol
Exact Mass251.06
IUPAC Name3-(2-amino-4-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-ol
SMILESCc1ccc(SCC(O)C(F)(F)F)c(N)c1
InChIInChI=1S/C10H12F3NOS/c1-6-2-3-8(7(14)4-6)16-5-9(15)10(11,12)13/h2-4,9,15H,5,14H2,1H3
InChIKeyFOVHKTPMDALWGN-UHFFFAOYSA-N
XLogP2.59
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-amino-4-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Amino-4-(methylthio)benzotrifluoride
CID 606105
3-{[2-Nitro-4-(trifluoromethyl)phenyl]thio}-1,2-propanediol
CID 2965100
2-(Methylsulfonyl)-5-(trifluoromethyl)aniline
CID 2782732
2-(Ethylsulfonyl)-5-trifluoromethylaniline
CID 220598
2-[(2-Amino-6-methylphenyl)sulfanyl]cyclohexanol
CID 661486
Benzenamine, 2-(ethylthio)-5-(trifluoromethyl)-
CID 20388476
5-Methyl-2-[(2,2,2-trifluoroethyl)sulfanyl]aniline
CID 43302790
5-Methyl-2-(methylsulfanyl)aniline
CID 10855673
trans-(1R,2R)-2-(2-amino-6-methylphenyl)sulfanylcyclohexan-1-ol
CID 950829
2-{[2-Nitro-4-(trifluoromethyl)phenyl]thio}ethanol
CID 1556973
2-(Phenylsulfanyl)-5-(trifluoromethyl)aniline
CID 12590363
2-Benzylsulfanyl-5-(trifluoromethyl)aniline
CID 12618211

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-(2-amino-4-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-ol (CID 63901290) is 3-(2-amino-4-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-(2-amino-4-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-(2-amino-4-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-ol is Cc1ccc(SCC(O)C(F)(F)F)c(N)c1.
What is the InChIKey of 3-(2-amino-4-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-ol?
The InChIKey is FOVHKTPMDALWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NOS/c1-6-2-3-8(7(14)4-6)16-5-9(15)10(11,12)13/h2-4,9,15H,5,14H2,1H3.
What are the key properties of 3-(2-amino-4-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-ol?
3-(2-amino-4-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-ol has a molecular weight of 251.27 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 63901290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).