2-chloro-2,2-difluoro-1-[4-(trifluoromethoxy)phenyl]ethanone

C9H4ClF5O2 — CID 19915312

IUPAC2-chloro-2,2-difluoro-1-[4-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(c1ccc(OC(F)(F)F)cc1)C(F)(F)Cl
InChIInChI=1S/C9H4ClF5O2/c10-8(11,12)7(16)5-1-3-6(4-2-5)17-9(13,14)15/h1-4H
InChIKeyGTXBNGSCGAEEPL-UHFFFAOYSA-N
MW274.57 g/mol
LogP3.60
Rot. Bonds3

About 2-chloro-2,2-difluoro-1-[4-(trifluoromethoxy)phenyl]ethanone

2-chloro-2,2-difluoro-1-[4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 19915312) has the molecular formula C9H4ClF5O2 and a molecular weight of 274.57 g/mol. Its IUPAC name is 2-chloro-2,2-difluoro-1-[4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-chloro-2,2-difluoro-1-[4-(trifluoromethoxy)phenyl]ethanone
PubChem CID19915312
Molecular FormulaC9H4ClF5O2
Molecular Weight274.57 g/mol
Exact Mass273.98
IUPAC Name2-chloro-2,2-difluoro-1-[4-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(c1ccc(OC(F)(F)F)cc1)C(F)(F)Cl
InChIInChI=1S/C9H4ClF5O2/c10-8(11,12)7(16)5-1-3-6(4-2-5)17-9(13,14)15/h1-4H
InChIKeyGTXBNGSCGAEEPL-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.57
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
CID 59303798
CID 59303798
phosphanyl-[4-(trifluoromethoxy)phenyl]methanone
CID 170761962
(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methanone
CID 3021169
2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanone
CID 13240543
2-chloro-2,2-difluoro-1-[4-(2-methylpropoxy)phenyl]ethanone
CID 171367486
4-[4-(trifluoromethoxy)phenyl]benzoate
CID 7016769
1,6-bis[4-(trifluoromethoxy)phenyl]hexane-1,6-dione
CID 10502949
1-[(Z)-2-chloro-1,2-difluoroethenyl]-4-(trifluoromethoxy)benzene
CID 59133252
cyclohexyl-[4-(trifluoromethoxy)phenyl]methanone
CID 114962182
ethane;4-(trifluoromethoxy)benzohydrazide
CID 144580536
(Z)-4-[4-(trifluoromethoxy)phenyl]pent-3-en-2-one
CID 103970826

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2,2-difluoro-1-[4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 2-chloro-2,2-difluoro-1-[4-(trifluoromethoxy)phenyl]ethanone (CID 19915312) is 2-chloro-2,2-difluoro-1-[4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 2-chloro-2,2-difluoro-1-[4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 2-chloro-2,2-difluoro-1-[4-(trifluoromethoxy)phenyl]ethanone is O=C(c1ccc(OC(F)(F)F)cc1)C(F)(F)Cl.
What is the InChIKey of 2-chloro-2,2-difluoro-1-[4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is GTXBNGSCGAEEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF5O2/c10-8(11,12)7(16)5-1-3-6(4-2-5)17-9(13,14)15/h1-4H.
What are the key properties of 2-chloro-2,2-difluoro-1-[4-(trifluoromethoxy)phenyl]ethanone?
2-chloro-2,2-difluoro-1-[4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 274.57 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2,2-difluoro-1-[4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 19915312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).