1-[5-bromo-2,3-bis(trifluoromethyl)phenyl]ethanone

C10H5BrF6O — CID 118809446

IUPAC1-[5-bromo-2,3-bis(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cc(Br)cc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C10H5BrF6O/c1-4(18)6-2-5(11)3-7(9(12,13)14)8(6)10(15,16)17/h2-3H,1H3
InChIKeyCWVUBQKLUMFVAV-UHFFFAOYSA-N
MW335.04 g/mol
LogP4.69
Rot. Bonds1

About 1-[5-bromo-2,3-bis(trifluoromethyl)phenyl]ethanone

1-[5-bromo-2,3-bis(trifluoromethyl)phenyl]ethanone (PubChem CID 118809446) has the molecular formula C10H5BrF6O and a molecular weight of 335.04 g/mol. Its IUPAC name is 1-[5-bromo-2,3-bis(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-2,3-bis(trifluoromethyl)phenyl]ethanone
PubChem CID118809446
Molecular FormulaC10H5BrF6O
Molecular Weight335.04 g/mol
Exact Mass333.94
IUPAC Name1-[5-bromo-2,3-bis(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cc(Br)cc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C10H5BrF6O/c1-4(18)6-2-5(11)3-7(9(12,13)14)8(6)10(15,16)17/h2-3H,1H3
InChIKeyCWVUBQKLUMFVAV-UHFFFAOYSA-N
XLogP4.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.04
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[5-bromo-2-chloro-3-(trifluoromethyl)phenyl]ethanone
CID 121227620
3-acetyl-4,5-bis(trifluoromethyl)benzaldehyde
CID 118837666
1-[2,5-dibromo-4-(trifluoromethyl)phenyl]ethanone
CID 171005665
1-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 131353927
1-[4-bromo-5-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 131353929
1-[2-bromo-3-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 171007497
2-acetyl-5-bromo-4-(trifluoromethyl)benzonitrile
CID 171008277
1-[2-bromo-5-chloro-4-(trifluoromethyl)phenyl]ethanone
CID 121227611
1-[4,5-dimethyl-2-(trifluoromethyl)phenyl]ethanone
CID 131384993
4-bromo-2,6-bis(trifluoromethyl)benzoyl chloride
CID 134618372
N-[4-bromo-2-fluoro-6-(trifluoromethyl)phenyl]acetamide
CID 19810893
1-[2-bromo-3-(trifluoromethyl)phenyl]ethanone
CID 58572634

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2,3-bis(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[5-bromo-2,3-bis(trifluoromethyl)phenyl]ethanone (CID 118809446) is 1-[5-bromo-2,3-bis(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[5-bromo-2,3-bis(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[5-bromo-2,3-bis(trifluoromethyl)phenyl]ethanone is CC(=O)c1cc(Br)cc(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 1-[5-bromo-2,3-bis(trifluoromethyl)phenyl]ethanone?
The InChIKey is CWVUBQKLUMFVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF6O/c1-4(18)6-2-5(11)3-7(9(12,13)14)8(6)10(15,16)17/h2-3H,1H3.
What are the key properties of 1-[5-bromo-2,3-bis(trifluoromethyl)phenyl]ethanone?
1-[5-bromo-2,3-bis(trifluoromethyl)phenyl]ethanone has a molecular weight of 335.04 g/mol, XLogP of 4.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2,3-bis(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 118809446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).