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

C9H3ClF6O — CID 53414982

IUPAC1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
SMILESO=C(c1cc(Cl)cc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C9H3ClF6O/c10-6-2-4(7(17)9(14,15)16)1-5(3-6)8(11,12)13/h1-3H
InChIKeyKPHAJQJWTSUTQU-UHFFFAOYSA-N
MW276.56 g/mol
LogP4.10
Rot. Bonds1

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

1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone (PubChem CID 53414982) has the molecular formula C9H3ClF6O and a molecular weight of 276.56 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
PubChem CID53414982
Molecular FormulaC9H3ClF6O
Molecular Weight276.56 g/mol
Exact Mass275.98
IUPAC Name1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
SMILESO=C(c1cc(Cl)cc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C9H3ClF6O/c10-6-2-4(7(17)9(14,15)16)1-5(3-6)8(11,12)13/h1-3H
InChIKeyKPHAJQJWTSUTQU-UHFFFAOYSA-N
XLogP4.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.56
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone (CID 53414982) is 1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone is O=C(c1cc(Cl)cc(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone?
The InChIKey is KPHAJQJWTSUTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3ClF6O/c10-6-2-4(7(17)9(14,15)16)1-5(3-6)8(11,12)13/h1-3H.
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone?
1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone has a molecular weight of 276.56 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 53414982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).