1-(4-chloro-2,5-difluorophenyl)-2-cyclopropylethanone

C11H9ClF2O — CID 114974728

IUPAC1-(4-chloro-2,5-difluorophenyl)-2-cyclopropylethanone
SMILESO=C(CC1CC1)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C11H9ClF2O/c12-8-5-9(13)7(4-10(8)14)11(15)3-6-1-2-6/h4-6H,1-3H2
InChIKeyVHCUXYFTKOOKNL-UHFFFAOYSA-N
MW230.64 g/mol
LogP3.60
Rot. Bonds3

About 1-(4-chloro-2,5-difluorophenyl)-2-cyclopropylethanone

1-(4-chloro-2,5-difluorophenyl)-2-cyclopropylethanone (PubChem CID 114974728) has the molecular formula C11H9ClF2O and a molecular weight of 230.64 g/mol. Its IUPAC name is 1-(4-chloro-2,5-difluorophenyl)-2-cyclopropylethanone.

Molecular Properties

Compound Name1-(4-chloro-2,5-difluorophenyl)-2-cyclopropylethanone
PubChem CID114974728
Molecular FormulaC11H9ClF2O
Molecular Weight230.64 g/mol
Exact Mass230.03
IUPAC Name1-(4-chloro-2,5-difluorophenyl)-2-cyclopropylethanone
SMILESO=C(CC1CC1)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C11H9ClF2O/c12-8-5-9(13)7(4-10(8)14)11(15)3-6-1-2-6/h4-6H,1-3H2
InChIKeyVHCUXYFTKOOKNL-UHFFFAOYSA-N
XLogP3.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.64
LogP ≤ 53.60
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

3-amino-1-(4-chloro-2,5-difluorophenyl)propan-1-one
CID 84787105
1-(4-chloro-2,5-difluorophenyl)but-3-yn-1-one
CID 114962072
2-[(4-chloro-2,5-difluorobenzoyl)-(cyclopropylmethyl)amino]acetic acid
CID 82782290
1-(4-chloro-2,5-difluorophenyl)-2-(methylamino)ethanone
CID 84787100
4-chloro-N-[(3-chlorocyclopentyl)methyl]-2,5-difluorobenzamide
CID 114146975
1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)ethanone
CID 55181010
1-(4-chloro-2,5-difluorophenyl)-2-(4-chloro-2-fluorophenyl)ethanone
CID 115816050
4-chloro-N-(2-chloroethyl)-N-cyclobutyl-2,5-difluorobenzamide
CID 102872799
1-(4-chloro-2,5-difluorophenyl)undecan-1-one
CID 114968948
2-cycloheptyl-1-(2,4-difluorophenyl)ethanone
CID 114457285
2-(4-chloro-2,5-difluorophenyl)-2-oxoacetic acid
CID 117314948
(2-chloro-4,5-difluorophenyl)-(4-chloro-2,5-difluorophenyl)methanone
CID 107475698

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-2-cyclopropylethanone?
The IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-2-cyclopropylethanone (CID 114974728) is 1-(4-chloro-2,5-difluorophenyl)-2-cyclopropylethanone.
What is the SMILES notation for 1-(4-chloro-2,5-difluorophenyl)-2-cyclopropylethanone?
The canonical SMILES for 1-(4-chloro-2,5-difluorophenyl)-2-cyclopropylethanone is O=C(CC1CC1)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2,5-difluorophenyl)-2-cyclopropylethanone?
The InChIKey is VHCUXYFTKOOKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF2O/c12-8-5-9(13)7(4-10(8)14)11(15)3-6-1-2-6/h4-6H,1-3H2.
What are the key properties of 1-(4-chloro-2,5-difluorophenyl)-2-cyclopropylethanone?
1-(4-chloro-2,5-difluorophenyl)-2-cyclopropylethanone has a molecular weight of 230.64 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-difluorophenyl)-2-cyclopropylethanone is sourced from PubChem (CID 114974728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).