1-[3-bromo-2-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one

C10H7BrClF3OS — CID 118809764

IUPAC1-[3-bromo-2-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
SMILESO=C(CCCl)c1cccc(Br)c1SC(F)(F)F
InChIInChI=1S/C10H7BrClF3OS/c11-7-3-1-2-6(8(16)4-5-12)9(7)17-10(13,14)15/h1-3H,4-5H2
InChIKeyFUGVIRLAAVDFMA-UHFFFAOYSA-N
MW347.58 g/mol
LogP4.87
Rot. Bonds4

About 1-[3-bromo-2-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one

1-[3-bromo-2-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one (PubChem CID 118809764) has the molecular formula C10H7BrClF3OS and a molecular weight of 347.58 g/mol. Its IUPAC name is 1-[3-bromo-2-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one.

Molecular Properties

Compound Name1-[3-bromo-2-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
PubChem CID118809764
Molecular FormulaC10H7BrClF3OS
Molecular Weight347.58 g/mol
Exact Mass345.90
IUPAC Name1-[3-bromo-2-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
SMILESO=C(CCCl)c1cccc(Br)c1SC(F)(F)F
InChIInChI=1S/C10H7BrClF3OS/c11-7-3-1-2-6(8(16)4-5-12)9(7)17-10(13,14)15/h1-3H,4-5H2
InChIKeyFUGVIRLAAVDFMA-UHFFFAOYSA-N
XLogP4.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.58
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[3-bromo-2-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one 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

1-[3-bromo-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 118854891
1-(3-bromo-2-ethylphenyl)-3-chloropropan-1-one
CID 118807664
1-(2-bromo-3-hydroxyphenyl)-3-chloropropan-1-one
CID 118801894
1-(2-bromo-3-fluorophenyl)-3-chloropropan-1-one
CID 118841332
1-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
CID 134615533
2-[2-bromo-6-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid
CID 118992549
1-(2-amino-3-bromophenyl)-3-bromopropan-1-one
CID 118824415
1-bromo-3-(3-chloropropyl)-2-(trifluoromethylsulfanyl)benzene
CID 134616553
1-[2,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
CID 166641186
1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-1-one
CID 119013900
1-(3-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
CID 89480353
3-bromo-1-(3-bromo-2-sulfanylphenyl)propan-1-one
CID 131190472

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one?
The IUPAC name of 1-[3-bromo-2-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one (CID 118809764) is 1-[3-bromo-2-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one.
What is the SMILES notation for 1-[3-bromo-2-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one?
The canonical SMILES for 1-[3-bromo-2-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one is O=C(CCCl)c1cccc(Br)c1SC(F)(F)F.
What is the InChIKey of 1-[3-bromo-2-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one?
The InChIKey is FUGVIRLAAVDFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClF3OS/c11-7-3-1-2-6(8(16)4-5-12)9(7)17-10(13,14)15/h1-3H,4-5H2.
What are the key properties of 1-[3-bromo-2-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one?
1-[3-bromo-2-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one has a molecular weight of 347.58 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-2-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one is sourced from PubChem (CID 118809764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).