1-(4-chloro-2,3,5-trifluorophenyl)ethanone

C8H4ClF3O — CID 117112116

IUPAC1-(4-chloro-2,3,5-trifluorophenyl)ethanone
SMILESCC(=O)c1cc(F)c(Cl)c(F)c1F
InChIInChI=1S/C8H4ClF3O/c1-3(13)4-2-5(10)6(9)8(12)7(4)11/h2H,1H3
InChIKeyBBQWKSBPPOOUAP-UHFFFAOYSA-N
MW208.57 g/mol
LogP2.96
Rot. Bonds1

About 1-(4-chloro-2,3,5-trifluorophenyl)ethanone

1-(4-chloro-2,3,5-trifluorophenyl)ethanone (PubChem CID 117112116) has the molecular formula C8H4ClF3O and a molecular weight of 208.57 g/mol. Its IUPAC name is 1-(4-chloro-2,3,5-trifluorophenyl)ethanone.

Molecular Properties

Compound Name1-(4-chloro-2,3,5-trifluorophenyl)ethanone
PubChem CID117112116
Molecular FormulaC8H4ClF3O
Molecular Weight208.57 g/mol
Exact Mass207.99
IUPAC Name1-(4-chloro-2,3,5-trifluorophenyl)ethanone
SMILESCC(=O)c1cc(F)c(Cl)c(F)c1F
InChIInChI=1S/C8H4ClF3O/c1-3(13)4-2-5(10)6(9)8(12)7(4)11/h2H,1H3
InChIKeyBBQWKSBPPOOUAP-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-(4-chloro-2,3,5-trifluorophenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chloro-2,3,5-trifluorophenyl)-2-(methylamino)ethanone
CID 117108354
1-(3-chloro-5-ethyl-2-fluorophenyl)ethanone
CID 117289594
1-(2-chloro-5-fluoro-4-hydroxyphenyl)ethanone
CID 171003348
1-(3,4,5-trifluoro-2-methylphenyl)ethanone
CID 20552321
1-[2,4,5-trifluoro-3-(trifluoromethyl)phenyl]ethanone
CID 21122127
3-acetyl-2,5,6-trifluorobenzonitrile;2,4-dichloro-3-cyano-5-fluorobenzoyl chloride;molecular iodine;hydroiodide
CID 157168393
1-(3-chloro-5-fluoro-2-hydroxy-4-methoxyphenyl)ethanone
CID 84786410
1-(4-chloro-2-fluorophenyl)ethanone;ethane
CID 142194505
1-[3-[chloro(difluoro)methoxy]-2,4,5-trifluorophenyl]ethanone
CID 143120954
1-(5-chloro-2-fluoro-3-methoxyphenyl)ethanone
CID 84671092
1-(5-bromo-2,3-difluoro-4-hydroxyphenyl)ethanone
CID 117380244
1-(4-chloro-3-fluoro-5-methylphenyl)ethanone
CID 118845013

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,3,5-trifluorophenyl)ethanone?
The IUPAC name of 1-(4-chloro-2,3,5-trifluorophenyl)ethanone (CID 117112116) is 1-(4-chloro-2,3,5-trifluorophenyl)ethanone.
What is the SMILES notation for 1-(4-chloro-2,3,5-trifluorophenyl)ethanone?
The canonical SMILES for 1-(4-chloro-2,3,5-trifluorophenyl)ethanone is CC(=O)c1cc(F)c(Cl)c(F)c1F.
What is the InChIKey of 1-(4-chloro-2,3,5-trifluorophenyl)ethanone?
The InChIKey is BBQWKSBPPOOUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3O/c1-3(13)4-2-5(10)6(9)8(12)7(4)11/h2H,1H3.
What are the key properties of 1-(4-chloro-2,3,5-trifluorophenyl)ethanone?
1-(4-chloro-2,3,5-trifluorophenyl)ethanone has a molecular weight of 208.57 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,3,5-trifluorophenyl)ethanone is sourced from PubChem (CID 117112116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).