2-chloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone

C9H5ClF4O — CID 130132466

IUPAC2-chloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CCl)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C9H5ClF4O/c10-4-8(15)5-1-6(9(12,13)14)3-7(11)2-5/h1-3H,4H2
InChIKeyNMWHIFKVTRDNQB-UHFFFAOYSA-N
MW240.58 g/mol
LogP3.27
Rot. Bonds2

About 2-chloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone

2-chloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 130132466) has the molecular formula C9H5ClF4O and a molecular weight of 240.58 g/mol. Its IUPAC name is 2-chloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
PubChem CID130132466
Molecular FormulaC9H5ClF4O
Molecular Weight240.58 g/mol
Exact Mass240.00
IUPAC Name2-chloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CCl)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C9H5ClF4O/c10-4-8(15)5-1-6(9(12,13)14)3-7(11)2-5/h1-3H,4H2
InChIKeyNMWHIFKVTRDNQB-UHFFFAOYSA-N
XLogP3.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.58
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[3-iodo-5-(trifluoromethyl)phenyl]ethanone
CID 130132483
2-(dimethylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
CID 170896141
2-chloro-1-(3-fluoro-5-methylphenyl)ethanone
CID 91636154
2,2-dichloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
CID 146008732
1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylmethoxyethanone
CID 146008767
2-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethanone
CID 171030308
2-chloro-1-[3,5-dichloro-4-(trifluoromethyl)phenyl]ethanone
CID 171030311
1-[3,5-bis(trifluoromethyl)phenyl]-2-iodoethanone
CID 22138000
3-[[3-fluoro-5-(trifluoromethyl)benzoyl]-methylamino]propanoic acid
CID 119362318
N-[2-(ethylamino)ethyl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 119509675
3-fluorobenzoic acid;3-fluoro-5-(trifluoromethyl)benzoic acid
CID 160578219
3-fluoro-N-hexadecyl-5-(trifluoromethyl)benzamide
CID 91731345

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-chloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone (CID 130132466) is 2-chloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-chloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-chloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone is O=C(CCl)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-chloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is NMWHIFKVTRDNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF4O/c10-4-8(15)5-1-6(9(12,13)14)3-7(11)2-5/h1-3H,4H2.
What are the key properties of 2-chloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone?
2-chloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 240.58 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 130132466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).