1-[3-[4-amino-2-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone

C15H12F3NOS — CID 70406634

IUPAC1-[3-[4-amino-2-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone
SMILESCC(=O)c1cccc(Sc2ccc(N)cc2C(F)(F)F)c1
InChIInChI=1S/C15H12F3NOS/c1-9(20)10-3-2-4-12(7-10)21-14-6-5-11(19)8-13(14)15(16,17)18/h2-8H,19H2,1H3
InChIKeyBZYCPWOEKMIBSY-UHFFFAOYSA-N
MW311.33 g/mol
LogP4.64
Rot. Bonds3

About 1-[3-[4-amino-2-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone

1-[3-[4-amino-2-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone (PubChem CID 70406634) has the molecular formula C15H12F3NOS and a molecular weight of 311.33 g/mol. Its IUPAC name is 1-[3-[4-amino-2-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[4-amino-2-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone
PubChem CID70406634
Molecular FormulaC15H12F3NOS
Molecular Weight311.33 g/mol
Exact Mass311.06
IUPAC Name1-[3-[4-amino-2-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone
SMILESCC(=O)c1cccc(Sc2ccc(N)cc2C(F)(F)F)c1
InChIInChI=1S/C15H12F3NOS/c1-9(20)10-3-2-4-12(7-10)21-14-6-5-11(19)8-13(14)15(16,17)18/h2-8H,19H2,1H3
InChIKeyBZYCPWOEKMIBSY-UHFFFAOYSA-N
XLogP4.64
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9H-thioxanthen-9-one
CID 3164168
[2-Amino-5-(trifluoromethylsulfanyl)phenyl]-phenylmethanone
CID 767342
2-amino-7-methyl-9H-thioxanthen-9-one
CID 337138
3-amino-5H-benzo[b][1]benzothiepin-6-one
CID 827053
3-amino-6H-benzo[b][1]benzothiepin-5-one
CID 827041
6-Amino-2-phenylthiochromen-4-one
CID 464338
1-[4-[(4-Aminophenyl)thio]phenyl]ethanone
CID 14930448
8-Amino-2-phenylthiochromen-4-one
CID 464337
1-[4-(4-Aminophenyl)sulfonylphenyl]ethanone
CID 23275166
2-(4-Aminophenyl)sulfanyl-1-phenylpropan-1-one
CID 44436332
N-(3-acetylphenyl)-3-(trifluoromethyl)benzene-1-sulfonamide
CID 3702971
5-Difluoromethylthio-2-aminobenzophenone
CID 12379500

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-2-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone?
The IUPAC name of 1-[3-[4-amino-2-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone (CID 70406634) is 1-[3-[4-amino-2-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone.
What is the SMILES notation for 1-[3-[4-amino-2-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone?
The canonical SMILES for 1-[3-[4-amino-2-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone is CC(=O)c1cccc(Sc2ccc(N)cc2C(F)(F)F)c1.
What is the InChIKey of 1-[3-[4-amino-2-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone?
The InChIKey is BZYCPWOEKMIBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NOS/c1-9(20)10-3-2-4-12(7-10)21-14-6-5-11(19)8-13(14)15(16,17)18/h2-8H,19H2,1H3.
What are the key properties of 1-[3-[4-amino-2-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone?
1-[3-[4-amino-2-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone has a molecular weight of 311.33 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-2-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone is sourced from PubChem (CID 70406634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).