ethyl 3-chloro-5-fluoro-4-methylbenzoate

C10H10ClFO2 — CID 66740540

IUPACethyl 3-chloro-5-fluoro-4-methylbenzoate
SMILESCCOC(=O)c1cc(F)c(C)c(Cl)c1
InChIInChI=1S/C10H10ClFO2/c1-3-14-10(13)7-4-8(11)6(2)9(12)5-7/h4-5H,3H2,1-2H3
InChIKeyUYPBKEISXWXZRV-UHFFFAOYSA-N
MW216.64 g/mol
LogP2.96
Rot. Bonds2

About ethyl 3-chloro-5-fluoro-4-methylbenzoate

ethyl 3-chloro-5-fluoro-4-methylbenzoate (PubChem CID 66740540) has the molecular formula C10H10ClFO2 and a molecular weight of 216.64 g/mol. Its IUPAC name is ethyl 3-chloro-5-fluoro-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-chloro-5-fluoro-4-methylbenzoate
PubChem CID66740540
Molecular FormulaC10H10ClFO2
Molecular Weight216.64 g/mol
Exact Mass216.04
IUPAC Nameethyl 3-chloro-5-fluoro-4-methylbenzoate
SMILESCCOC(=O)c1cc(F)c(C)c(Cl)c1
InChIInChI=1S/C10H10ClFO2/c1-3-14-10(13)7-4-8(11)6(2)9(12)5-7/h4-5H,3H2,1-2H3
InChIKeyUYPBKEISXWXZRV-UHFFFAOYSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.64
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl 3-chloro-5-fluoro-4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-5-fluoro-4-methylbenzoate?
The IUPAC name of ethyl 3-chloro-5-fluoro-4-methylbenzoate (CID 66740540) is ethyl 3-chloro-5-fluoro-4-methylbenzoate.
What is the SMILES notation for ethyl 3-chloro-5-fluoro-4-methylbenzoate?
The canonical SMILES for ethyl 3-chloro-5-fluoro-4-methylbenzoate is CCOC(=O)c1cc(F)c(C)c(Cl)c1.
What is the InChIKey of ethyl 3-chloro-5-fluoro-4-methylbenzoate?
The InChIKey is UYPBKEISXWXZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFO2/c1-3-14-10(13)7-4-8(11)6(2)9(12)5-7/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 3-chloro-5-fluoro-4-methylbenzoate?
ethyl 3-chloro-5-fluoro-4-methylbenzoate has a molecular weight of 216.64 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-5-fluoro-4-methylbenzoate is sourced from PubChem (CID 66740540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).