1-[4-[2-(chloromethyl)prop-2-enoxy]-2-fluorophenyl]ethanone

C12H12ClFO2 — CID 107715578

IUPAC1-[4-[2-(chloromethyl)prop-2-enoxy]-2-fluorophenyl]ethanone
SMILESC=C(CCl)COc1ccc(C(C)=O)c(F)c1
InChIInChI=1S/C12H12ClFO2/c1-8(6-13)7-16-10-3-4-11(9(2)15)12(14)5-10/h3-5H,1,6-7H2,2H3
InChIKeyGEDWKYAJBPGNSB-UHFFFAOYSA-N
MW242.68 g/mol
LogP3.20
Rot. Bonds5

About 1-[4-[2-(chloromethyl)prop-2-enoxy]-2-fluorophenyl]ethanone

1-[4-[2-(chloromethyl)prop-2-enoxy]-2-fluorophenyl]ethanone (PubChem CID 107715578) has the molecular formula C12H12ClFO2 and a molecular weight of 242.68 g/mol. Its IUPAC name is 1-[4-[2-(chloromethyl)prop-2-enoxy]-2-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(chloromethyl)prop-2-enoxy]-2-fluorophenyl]ethanone
PubChem CID107715578
Molecular FormulaC12H12ClFO2
Molecular Weight242.68 g/mol
Exact Mass242.05
IUPAC Name1-[4-[2-(chloromethyl)prop-2-enoxy]-2-fluorophenyl]ethanone
SMILESC=C(CCl)COc1ccc(C(C)=O)c(F)c1
InChIInChI=1S/C12H12ClFO2/c1-8(6-13)7-16-10-3-4-11(9(2)15)12(14)5-10/h3-5H,1,6-7H2,2H3
InChIKeyGEDWKYAJBPGNSB-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.68
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-fluoro-4-(2-methylidenebutoxy)phenyl]ethanone
CID 103907370
ethyl 2-(4-acetyl-3-fluorophenoxy)acetate
CID 69405523
1-[2-fluoro-4-(methoxymethoxy)phenyl]ethanone
CID 22363866
(4-acetyl-3-fluorophenoxy)methyl-trifluoroboranuide
CID 107719077
1-(4-butoxy-2-fluorophenyl)ethanone
CID 2773433
1-[5-chloro-2-[2-(chloromethyl)prop-2-enoxy]phenyl]ethanone
CID 103066099
5-(4-acetyl-3-fluorophenoxy)pentan-2-one
CID 107717486
ethyl 5-(4-acetyl-3-fluorophenoxy)-4-oxopentanoate
CID 103520063
1-[2-fluoro-4-[(2-fluorophenyl)methoxy]phenyl]ethanone
CID 91863363
1-[4-[(2-ethylphenyl)methoxy]-2-fluorophenyl]ethanone
CID 91863374
2-(4-acetyl-3-fluorophenoxy)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 95316685
1-[2-hydroxy-4-(2-methylprop-2-enoxy)phenyl]ethanone
CID 14523499

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(chloromethyl)prop-2-enoxy]-2-fluorophenyl]ethanone?
The IUPAC name of 1-[4-[2-(chloromethyl)prop-2-enoxy]-2-fluorophenyl]ethanone (CID 107715578) is 1-[4-[2-(chloromethyl)prop-2-enoxy]-2-fluorophenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(chloromethyl)prop-2-enoxy]-2-fluorophenyl]ethanone?
The canonical SMILES for 1-[4-[2-(chloromethyl)prop-2-enoxy]-2-fluorophenyl]ethanone is C=C(CCl)COc1ccc(C(C)=O)c(F)c1.
What is the InChIKey of 1-[4-[2-(chloromethyl)prop-2-enoxy]-2-fluorophenyl]ethanone?
The InChIKey is GEDWKYAJBPGNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO2/c1-8(6-13)7-16-10-3-4-11(9(2)15)12(14)5-10/h3-5H,1,6-7H2,2H3.
What are the key properties of 1-[4-[2-(chloromethyl)prop-2-enoxy]-2-fluorophenyl]ethanone?
1-[4-[2-(chloromethyl)prop-2-enoxy]-2-fluorophenyl]ethanone has a molecular weight of 242.68 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(chloromethyl)prop-2-enoxy]-2-fluorophenyl]ethanone is sourced from PubChem (CID 107715578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).