1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone

C9H2ClF7O — CID 156704831

IUPAC1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
SMILESO=C(c1cc(C(F)(F)F)cc(Cl)c1F)C(F)(F)F
InChIInChI=1S/C9H2ClF7O/c10-5-2-3(8(12,13)14)1-4(6(5)11)7(18)9(15,16)17/h1-2H
InChIKeyFDWDYZKASWGUDU-UHFFFAOYSA-N
MW294.55 g/mol
LogP4.24
Rot. Bonds1

About 1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone

1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone (PubChem CID 156704831) has the molecular formula C9H2ClF7O and a molecular weight of 294.55 g/mol. Its IUPAC name is 1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
PubChem CID156704831
Molecular FormulaC9H2ClF7O
Molecular Weight294.55 g/mol
Exact Mass293.97
IUPAC Name1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
SMILESO=C(c1cc(C(F)(F)F)cc(Cl)c1F)C(F)(F)F
InChIInChI=1S/C9H2ClF7O/c10-5-2-3(8(12,13)14)1-4(6(5)11)7(18)9(15,16)17/h1-2H
InChIKeyFDWDYZKASWGUDU-UHFFFAOYSA-N
XLogP4.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.55
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
CID 130352597
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,2,2-trifluoroethanone
CID 137346954
1-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethanone
CID 87442017
methyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate
CID 171249450
methyl (3S)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride
CID 171242722
[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethanesulfonic acid
CID 58003841
1,2,3-trichloro-5-(trifluoromethyl)benzene;1,2,3-trifluoro-5-(trifluoromethyl)benzene
CID 157268578
2-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethanone
CID 171030308
2-fluoro-3-methoxy-5-(trifluoromethyl)benzoyl chloride
CID 171020416
2-chloro-5-(trifluoromethyl)benzamide;dihydrochloride
CID 22563834
N-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetohydrazide bromide
CID 19849805
N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide
CID 88930033

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone (CID 156704831) is 1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone is O=C(c1cc(C(F)(F)F)cc(Cl)c1F)C(F)(F)F.
What is the InChIKey of 1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone?
The InChIKey is FDWDYZKASWGUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2ClF7O/c10-5-2-3(8(12,13)14)1-4(6(5)11)7(18)9(15,16)17/h1-2H.
What are the key properties of 1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone?
1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone has a molecular weight of 294.55 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 156704831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).