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

C15H10BrF3OS — CID 122641589

IUPAC1-[3-bromo-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(Sc2ccc(C(F)(F)F)cc2)c(Br)c1
InChIInChI=1S/C15H10BrF3OS/c1-9(20)10-2-7-14(13(16)8-10)21-12-5-3-11(4-6-12)15(17,18)19/h2-8H,1H3
InChIKeyQVZZLCRTPAZPPU-UHFFFAOYSA-N
MW375.21 g/mol
LogP5.82
Rot. Bonds3

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

1-[3-bromo-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone (PubChem CID 122641589) has the molecular formula C15H10BrF3OS and a molecular weight of 375.21 g/mol. Its IUPAC name is 1-[3-bromo-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone
PubChem CID122641589
Molecular FormulaC15H10BrF3OS
Molecular Weight375.21 g/mol
Exact Mass373.96
IUPAC Name1-[3-bromo-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(Sc2ccc(C(F)(F)F)cc2)c(Br)c1
InChIInChI=1S/C15H10BrF3OS/c1-9(20)10-2-7-14(13(16)8-10)21-12-5-3-11(4-6-12)15(17,18)19/h2-8H,1H3
InChIKeyQVZZLCRTPAZPPU-UHFFFAOYSA-N
XLogP5.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.21
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone?
The IUPAC name of 1-[3-bromo-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone (CID 122641589) is 1-[3-bromo-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone.
What is the SMILES notation for 1-[3-bromo-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone?
The canonical SMILES for 1-[3-bromo-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone is CC(=O)c1ccc(Sc2ccc(C(F)(F)F)cc2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone?
The InChIKey is QVZZLCRTPAZPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF3OS/c1-9(20)10-2-7-14(13(16)8-10)21-12-5-3-11(4-6-12)15(17,18)19/h2-8H,1H3.
What are the key properties of 1-[3-bromo-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone?
1-[3-bromo-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone has a molecular weight of 375.21 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone is sourced from PubChem (CID 122641589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).