3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one

C11H12ClFO3 — CID 104645825

IUPAC3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one
SMILESCOc1cc(F)c(C(=O)CCCl)cc1OC
InChIInChI=1S/C11H12ClFO3/c1-15-10-5-7(9(14)3-4-12)8(13)6-11(10)16-2/h5-6H,3-4H2,1-2H3
InChIKeyYXBPSZWEYNPILQ-UHFFFAOYSA-N
MW246.66 g/mol
LogP2.65
Rot. Bonds5

About 3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one

3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one (PubChem CID 104645825) has the molecular formula C11H12ClFO3 and a molecular weight of 246.66 g/mol. Its IUPAC name is 3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one
PubChem CID104645825
Molecular FormulaC11H12ClFO3
Molecular Weight246.66 g/mol
Exact Mass246.05
IUPAC Name3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one
SMILESCOc1cc(F)c(C(=O)CCCl)cc1OC
InChIInChI=1S/C11H12ClFO3/c1-15-10-5-7(9(14)3-4-12)8(13)6-11(10)16-2/h5-6H,3-4H2,1-2H3
InChIKeyYXBPSZWEYNPILQ-UHFFFAOYSA-N
XLogP2.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.66
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2-difluoroethoxy)-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one
CID 103206670
1-(2-fluoro-4,5-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206671
3-chloro-1-(4,5-dichloro-2-methoxyphenyl)propan-1-one
CID 82627725
4-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298266
1-(2-fluoro-4,5-dimethoxyphenyl)-2-phenylethanone
CID 62866029
methyl 2-fluoro-4,5-dimethoxybenzoate
CID 86155175
3-amino-1-(4,5-difluoro-2-methoxyphenyl)propan-1-one
CID 84783750
3-chloro-1-(6-fluoro-2,3-dihydro-1H-benzimidazol-5-yl)propan-1-one
CID 140970268
4-(2,5-difluoro-4-methoxyphenyl)-4-oxobutanenitrile
CID 116862131
5-(2-fluoro-4,5-dimethoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 62935002
ethyl 2-fluoro-4,5-dimethoxybenzoate
CID 163198249
1-(2,5-difluoro-4-methoxyphenyl)-2-methoxyethanone
CID 146010216

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one?
The IUPAC name of 3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one (CID 104645825) is 3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one.
What is the SMILES notation for 3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one?
The canonical SMILES for 3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one is COc1cc(F)c(C(=O)CCCl)cc1OC.
What is the InChIKey of 3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one?
The InChIKey is YXBPSZWEYNPILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO3/c1-15-10-5-7(9(14)3-4-12)8(13)6-11(10)16-2/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one?
3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one has a molecular weight of 246.66 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one is sourced from PubChem (CID 104645825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).