ethyl 4-chloro-3-fluoro-2-(trifluoromethyl)benzoate

C10H7ClF4O2 — CID 171030025

IUPACethyl 4-chloro-3-fluoro-2-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(Cl)c(F)c1C(F)(F)F
InChIInChI=1S/C10H7ClF4O2/c1-2-17-9(16)5-3-4-6(11)8(12)7(5)10(13,14)15/h3-4H,2H2,1H3
InChIKeySWISWAWKOPVKIQ-UHFFFAOYSA-N
MW270.61 g/mol
LogP3.67
Rot. Bonds2

About ethyl 4-chloro-3-fluoro-2-(trifluoromethyl)benzoate

ethyl 4-chloro-3-fluoro-2-(trifluoromethyl)benzoate (PubChem CID 171030025) has the molecular formula C10H7ClF4O2 and a molecular weight of 270.61 g/mol. Its IUPAC name is ethyl 4-chloro-3-fluoro-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-chloro-3-fluoro-2-(trifluoromethyl)benzoate
PubChem CID171030025
Molecular FormulaC10H7ClF4O2
Molecular Weight270.61 g/mol
Exact Mass270.01
IUPAC Nameethyl 4-chloro-3-fluoro-2-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(Cl)c(F)c1C(F)(F)F
InChIInChI=1S/C10H7ClF4O2/c1-2-17-9(16)5-3-4-6(11)8(12)7(5)10(13,14)15/h3-4H,2H2,1H3
InChIKeySWISWAWKOPVKIQ-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.61
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-chloro-2,3-difluorobenzoate
CID 46311295
ethyl 4-hydroxy-2,3-bis(trifluoromethyl)benzoate
CID 134639084
ethyl 2-chloro-3-fluoro-4-(trifluoromethyl)benzoate
CID 146277617
4-chloro-3-fluoro-2-(trifluoromethyl)benzoic acid
CID 54115095
ethyl 4-iodo-2,3-bis(trifluoromethyl)benzoate
CID 134638565
ethyl 3-chloro-2,6-bis(trifluoromethyl)benzoate
CID 167314000
ethyl 2-fluoro-3-(trifluoromethyl)pyridine-4-carboxylate
CID 118704262
ethyl 3-methoxy-2,4-bis(trifluoromethyl)benzoate
CID 134640689
ethyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 19791830
methyl 4-chloro-2,3-bis(trifluoromethyl)benzoate
CID 134645652
ethyl 2-(4-chloro-3-fluoro-2-methylphenyl)acetate
CID 171030020
ethyl 3-amino-5-fluoro-2-(trifluoromethyl)benzoate
CID 171029836

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-3-fluoro-2-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 4-chloro-3-fluoro-2-(trifluoromethyl)benzoate (CID 171030025) is ethyl 4-chloro-3-fluoro-2-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 4-chloro-3-fluoro-2-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 4-chloro-3-fluoro-2-(trifluoromethyl)benzoate is CCOC(=O)c1ccc(Cl)c(F)c1C(F)(F)F.
What is the InChIKey of ethyl 4-chloro-3-fluoro-2-(trifluoromethyl)benzoate?
The InChIKey is SWISWAWKOPVKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF4O2/c1-2-17-9(16)5-3-4-6(11)8(12)7(5)10(13,14)15/h3-4H,2H2,1H3.
What are the key properties of ethyl 4-chloro-3-fluoro-2-(trifluoromethyl)benzoate?
ethyl 4-chloro-3-fluoro-2-(trifluoromethyl)benzoate has a molecular weight of 270.61 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-3-fluoro-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 171030025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).