1-(3-chlorophenyl)-2,2,2-trifluoroethanone

C8H4ClF3O — CID 2757931

IUPAC1-(3-chlorophenyl)-2,2,2-trifluoroethanone
SMILESO=C(c1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C8H4ClF3O/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4H
InChIKeyKYFMLRJTDPGABF-UHFFFAOYSA-N
MW208.57 g/mol
LogP3.09
Rot. Bonds1

About 1-(3-chlorophenyl)-2,2,2-trifluoroethanone

1-(3-chlorophenyl)-2,2,2-trifluoroethanone (PubChem CID 2757931) has the molecular formula C8H4ClF3O and a molecular weight of 208.57 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2,2,2-trifluoroethanone
PubChem CID2757931
Molecular FormulaC8H4ClF3O
Molecular Weight208.57 g/mol
Exact Mass207.99
IUPAC Name1-(3-chlorophenyl)-2,2,2-trifluoroethanone
SMILESO=C(c1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C8H4ClF3O/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4H
InChIKeyKYFMLRJTDPGABF-UHFFFAOYSA-N
XLogP3.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.57
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-Chloroacetophenone
CID 10757
P-Chloroacetophenone
CID 7467
4-Chlorobenzophenone
CID 8653
2,2,2-Trifluoroacetophenone
CID 9905
Ethanone, 1-(2-chlorophenyl)-
CID 72864
3-Chlorobenzaldehyde
CID 11477
4'-Chloropropiophenone
CID 22697
3-(4-Fluorobenzoyl)propyl chloride
CID 19750
4,4,4-Trifluoro-1-phenyl-1,3-butanedione
CID 67589
Ethanone, 1-(2,5-dichlorophenyl)-
CID 75587
4-Chlorochalcone
CID 5377022
trans-2-Chlorochalcone
CID 5388549

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(3-chlorophenyl)-2,2,2-trifluoroethanone (CID 2757931) is 1-(3-chlorophenyl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(3-chlorophenyl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(3-chlorophenyl)-2,2,2-trifluoroethanone is O=C(c1cccc(Cl)c1)C(F)(F)F.
What is the InChIKey of 1-(3-chlorophenyl)-2,2,2-trifluoroethanone?
The InChIKey is KYFMLRJTDPGABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3O/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4H.
What are the key properties of 1-(3-chlorophenyl)-2,2,2-trifluoroethanone?
1-(3-chlorophenyl)-2,2,2-trifluoroethanone has a molecular weight of 208.57 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 2757931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).