ethyl 2-(chloromethyl)-3-fluoro-5-methoxybenzoate

C11H12ClFO3 — CID 171019313

IUPACethyl 2-(chloromethyl)-3-fluoro-5-methoxybenzoate
SMILESCCOC(=O)c1cc(OC)cc(F)c1CCl
InChIInChI=1S/C11H12ClFO3/c1-3-16-11(14)8-4-7(15-2)5-10(13)9(8)6-12/h4-5H,3,6H2,1-2H3
InChIKeyGNRVVAREFIDYBP-UHFFFAOYSA-N
MW246.66 g/mol
LogP2.75
Rot. Bonds4

About ethyl 2-(chloromethyl)-3-fluoro-5-methoxybenzoate

ethyl 2-(chloromethyl)-3-fluoro-5-methoxybenzoate (PubChem CID 171019313) has the molecular formula C11H12ClFO3 and a molecular weight of 246.66 g/mol. Its IUPAC name is ethyl 2-(chloromethyl)-3-fluoro-5-methoxybenzoate.

Molecular Properties

Compound Nameethyl 2-(chloromethyl)-3-fluoro-5-methoxybenzoate
PubChem CID171019313
Molecular FormulaC11H12ClFO3
Molecular Weight246.66 g/mol
Exact Mass246.05
IUPAC Nameethyl 2-(chloromethyl)-3-fluoro-5-methoxybenzoate
SMILESCCOC(=O)c1cc(OC)cc(F)c1CCl
InChIInChI=1S/C11H12ClFO3/c1-3-16-11(14)8-4-7(15-2)5-10(13)9(8)6-12/h4-5H,3,6H2,1-2H3
InChIKeyGNRVVAREFIDYBP-UHFFFAOYSA-N
XLogP2.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.66
LogP ≤ 52.75
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

ethyl 2,3-dichloro-5-methoxybenzoate
CID 171006431
ethyl 2-fluoro-4,6-dimethoxybenzoate
CID 134644513
ethyl 3-(bromomethyl)-2-fluoro-5-methoxybenzoate
CID 130056344
methyl 2-(chloromethyl)-3,5-difluorobenzoate
CID 130996500
ethyl 2-(bromomethyl)-5-chloro-3-fluorobenzoate
CID 171012142
ethyl 2-fluoro-4,5-dimethoxybenzoate
CID 163198249
4-ethoxycarbonyl-2,5-difluorobenzoic acid
CID 22961761
ethyl 3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate
CID 76571776
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
2-(2-chloroethyl)-1,3-difluoro-5-methoxybenzene
CID 53403518
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
2-O-ethyl 1-O-methyl 4-methoxybenzene-1,2-dicarboxylate
CID 174563533

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(chloromethyl)-3-fluoro-5-methoxybenzoate?
The IUPAC name of ethyl 2-(chloromethyl)-3-fluoro-5-methoxybenzoate (CID 171019313) is ethyl 2-(chloromethyl)-3-fluoro-5-methoxybenzoate.
What is the SMILES notation for ethyl 2-(chloromethyl)-3-fluoro-5-methoxybenzoate?
The canonical SMILES for ethyl 2-(chloromethyl)-3-fluoro-5-methoxybenzoate is CCOC(=O)c1cc(OC)cc(F)c1CCl.
What is the InChIKey of ethyl 2-(chloromethyl)-3-fluoro-5-methoxybenzoate?
The InChIKey is GNRVVAREFIDYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO3/c1-3-16-11(14)8-4-7(15-2)5-10(13)9(8)6-12/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 2-(chloromethyl)-3-fluoro-5-methoxybenzoate?
ethyl 2-(chloromethyl)-3-fluoro-5-methoxybenzoate has a molecular weight of 246.66 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(chloromethyl)-3-fluoro-5-methoxybenzoate is sourced from PubChem (CID 171019313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).