1-[3-chloro-2-(2,2,2-trifluoroacetyl)phenyl]-2,2,2-trifluoroethanone

C10H3ClF6O2 — CID 87575430

IUPAC1-[3-chloro-2-(2,2,2-trifluoroacetyl)phenyl]-2,2,2-trifluoroethanone
SMILESO=C(c1cccc(Cl)c1C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H3ClF6O2/c11-5-3-1-2-4(7(18)9(12,13)14)6(5)8(19)10(15,16)17/h1-3H
InChIKeyYKQTXJTYJWTACL-UHFFFAOYSA-N
MW304.57 g/mol
LogP3.83
Rot. Bonds2

About 1-[3-chloro-2-(2,2,2-trifluoroacetyl)phenyl]-2,2,2-trifluoroethanone

1-[3-chloro-2-(2,2,2-trifluoroacetyl)phenyl]-2,2,2-trifluoroethanone (PubChem CID 87575430) has the molecular formula C10H3ClF6O2 and a molecular weight of 304.57 g/mol. Its IUPAC name is 1-[3-chloro-2-(2,2,2-trifluoroacetyl)phenyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3-chloro-2-(2,2,2-trifluoroacetyl)phenyl]-2,2,2-trifluoroethanone
PubChem CID87575430
Molecular FormulaC10H3ClF6O2
Molecular Weight304.57 g/mol
Exact Mass303.97
IUPAC Name1-[3-chloro-2-(2,2,2-trifluoroacetyl)phenyl]-2,2,2-trifluoroethanone
SMILESO=C(c1cccc(Cl)c1C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H3ClF6O2/c11-5-3-1-2-4(7(18)9(12,13)14)6(5)8(19)10(15,16)17/h1-3H
InChIKeyYKQTXJTYJWTACL-UHFFFAOYSA-N
XLogP3.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.57
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-dichlorobenzoic acid;2,2,2-trifluoroacetic acid
CID 68862706
(2,6-dichlorophenyl)-(2-fluorophenyl)methanone
CID 13127035
2,2,2-trifluoro-1-(2-hydroxyphenyl)ethanone
CID 2761164
1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;ethane
CID 145106752
2,6-dichloro-N-(trifluoromethylsulfonyl)benzamide
CID 134087949
2-chloro-6-(hydrazinecarbonyl)benzoic acid
CID 169146533
2,6-dichloro-N'-(2-chlorobenzoyl)benzohydrazide
CID 78774908
2-chloro-6-fluoro-N-(trifluoromethylsulfonyl)benzamide
CID 134087950
1-(4-chloro-2-hydroxyphenyl)-2,2,2-trifluoroethanone
CID 146015296
1-(2,3-dichlorophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
CID 146009488
1-(2-chloro-6-methoxyphenyl)-2,2-difluoropropan-1-one
CID 131187635
1-[2-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
CID 98461840

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-(2,2,2-trifluoroacetyl)phenyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3-chloro-2-(2,2,2-trifluoroacetyl)phenyl]-2,2,2-trifluoroethanone (CID 87575430) is 1-[3-chloro-2-(2,2,2-trifluoroacetyl)phenyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3-chloro-2-(2,2,2-trifluoroacetyl)phenyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3-chloro-2-(2,2,2-trifluoroacetyl)phenyl]-2,2,2-trifluoroethanone is O=C(c1cccc(Cl)c1C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[3-chloro-2-(2,2,2-trifluoroacetyl)phenyl]-2,2,2-trifluoroethanone?
The InChIKey is YKQTXJTYJWTACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3ClF6O2/c11-5-3-1-2-4(7(18)9(12,13)14)6(5)8(19)10(15,16)17/h1-3H.
What are the key properties of 1-[3-chloro-2-(2,2,2-trifluoroacetyl)phenyl]-2,2,2-trifluoroethanone?
1-[3-chloro-2-(2,2,2-trifluoroacetyl)phenyl]-2,2,2-trifluoroethanone has a molecular weight of 304.57 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-(2,2,2-trifluoroacetyl)phenyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 87575430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).