1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone

C9H3ClF6O2 — CID 171367561

IUPAC1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone
SMILESO=C(c1ccc(OC(F)(F)F)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C9H3ClF6O2/c10-5-3-4(7(17)8(11,12)13)1-2-6(5)18-9(14,15)16/h1-3H
InChIKeyQVIJTKAMLWRARI-UHFFFAOYSA-N
MW292.56 g/mol
LogP3.98
Rot. Bonds2

About 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone

1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone (PubChem CID 171367561) has the molecular formula C9H3ClF6O2 and a molecular weight of 292.56 g/mol. Its IUPAC name is 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone
PubChem CID171367561
Molecular FormulaC9H3ClF6O2
Molecular Weight292.56 g/mol
Exact Mass291.97
IUPAC Name1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone
SMILESO=C(c1ccc(OC(F)(F)F)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C9H3ClF6O2/c10-5-3-4(7(17)8(11,12)13)1-2-6(5)18-9(14,15)16/h1-3H
InChIKeyQVIJTKAMLWRARI-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.56
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-chloro-4-(trifluoromethoxy)benzoyl]cyclopropane-1-carboxylic acid
CID 123398420
[3-chloro-4-(trifluoromethoxy)phenyl]-[5-(trifluoromethoxy)-2-pyridinyl]methanone
CID 162509734
1-[3-chloro-4-(4-nitrophenoxy)phenyl]-2,2,2-trifluoroethanone
CID 20519127
1-[4-chloro-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
CID 124526986
1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone
CID 2758493
3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 57367865
3-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)benzoyl chloride
CID 19913440
4-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]pyrimidine-2-carboxylic acid
CID 167906608
5-[2-chloro-4-(2,2,2-trifluoroacetyl)phenoxy]-2-nitrobenzoic acid
CID 20519125
2-[3-chloro-4-(trifluoromethoxy)anilino]-2-methylpropanoic acid
CID 171849059
2-[3-chloro-4-(trifluoromethoxy)phenyl]acetaldehyde
CID 146002660
1-[3-amino-4-(trifluoromethoxy)phenyl]ethanone
CID 170997628

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone (CID 171367561) is 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone is O=C(c1ccc(OC(F)(F)F)c(Cl)c1)C(F)(F)F.
What is the InChIKey of 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone?
The InChIKey is QVIJTKAMLWRARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3ClF6O2/c10-5-3-4(7(17)8(11,12)13)1-2-6(5)18-9(14,15)16/h1-3H.
What are the key properties of 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone?
1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone has a molecular weight of 292.56 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 171367561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).