1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoropropan-1-one

C9H4ClF5O — CID 107475730

IUPAC1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C9H4ClF5O/c10-5-2-7(12)6(11)1-4(5)8(16)3-9(13,14)15/h1-2H,3H2
InChIKeyLVWAJMDUXKRQOY-UHFFFAOYSA-N
MW258.57 g/mol
LogP3.75
Rot. Bonds2

About 1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoropropan-1-one

1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoropropan-1-one (PubChem CID 107475730) has the molecular formula C9H4ClF5O and a molecular weight of 258.57 g/mol. Its IUPAC name is 1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoropropan-1-one
PubChem CID107475730
Molecular FormulaC9H4ClF5O
Molecular Weight258.57 g/mol
Exact Mass257.99
IUPAC Name1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C9H4ClF5O/c10-5-2-7(12)6(11)1-4(5)8(16)3-9(13,14)15/h1-2H,3H2
InChIKeyLVWAJMDUXKRQOY-UHFFFAOYSA-N
XLogP3.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.57
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-4,5-difluorophenyl)pentan-1-one
CID 15001812
2-chloro-4,5-difluorobenzoic acid;hydrochloride
CID 67860765
1-(2-chloro-4,5-difluorophenyl)nonan-1-one
CID 107475835
1-(2-chloro-4,5-difluorophenyl)-2-(2-chloro-6-fluorophenyl)ethanone
CID 107475686
1-(2-chloro-4,5-difluorophenyl)-2,2-dimethylbutan-1-one
CID 107475777
1-(2-chloro-4,5-difluorophenyl)-2,2-difluoroethanone
CID 107475870
(2-chloro-4,5-difluorophenyl)-(4-chloro-2,5-difluorophenyl)methanone
CID 107475698
prop-2-ynyl 2-chloro-4,5-difluorobenzoate
CID 86639398
3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoic acid
CID 67781401
3-[(2-chloro-4,5-difluorobenzoyl)amino]-3-methylbutanoic acid
CID 64672306
propyl 3-(2-chloro-4,5-difluorophenyl)-3-oxopropanoate
CID 54380038
1-(2,4-dichloro-5-fluorophenyl)-4,4-dimethylpentane-1,3-dione
CID 60929252

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoropropan-1-one (CID 107475730) is 1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)c1cc(F)c(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoropropan-1-one?
The InChIKey is LVWAJMDUXKRQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF5O/c10-5-2-7(12)6(11)1-4(5)8(16)3-9(13,14)15/h1-2H,3H2.
What are the key properties of 1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoropropan-1-one?
1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoropropan-1-one has a molecular weight of 258.57 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 107475730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).