ethyl 2,3,4-trichloro-5-fluorobenzoate

C9H6Cl3FO2 — CID 81445840

IUPACethyl 2,3,4-trichloro-5-fluorobenzoate
SMILESCCOC(=O)c1cc(F)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C9H6Cl3FO2/c1-2-15-9(14)4-3-5(13)7(11)8(12)6(4)10/h3H,2H2,1H3
InChIKeyQPRPANIHWLHTAK-UHFFFAOYSA-N
MW271.50 g/mol
LogP3.96
Rot. Bonds2

About ethyl 2,3,4-trichloro-5-fluorobenzoate

ethyl 2,3,4-trichloro-5-fluorobenzoate (PubChem CID 81445840) has the molecular formula C9H6Cl3FO2 and a molecular weight of 271.50 g/mol. Its IUPAC name is ethyl 2,3,4-trichloro-5-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2,3,4-trichloro-5-fluorobenzoate
PubChem CID81445840
Molecular FormulaC9H6Cl3FO2
Molecular Weight271.50 g/mol
Exact Mass269.94
IUPAC Nameethyl 2,3,4-trichloro-5-fluorobenzoate
SMILESCCOC(=O)c1cc(F)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C9H6Cl3FO2/c1-2-15-9(14)4-3-5(13)7(11)8(12)6(4)10/h3H,2H2,1H3
InChIKeyQPRPANIHWLHTAK-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.50
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-amino-2-chloro-5-fluorobenzoate
CID 131282121
ethyl 3-bromo-2-chloro-5-fluorobenzoate
CID 121227578
ethyl 2,4-dichloro-3-[(3-chloro-2-hydroxypropyl)amino]-5-fluorobenzoate
CID 168638936
ethyl 4,5-difluoro-2-hydroxybenzoate
CID 18452909
4-ethoxycarbonyl-2,5-difluorobenzoic acid
CID 22961761
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 3-amino-2-chloro-5-methylbenzoate
CID 131383830
ethyl 2,3,5-trifluoro-4-hydroxybenzoate
CID 46311393
ethyl 3-bromo-4-chloro-5-fluorobenzoate
CID 50997980
ethyl 2,3-difluoro-5-methylbenzoate
CID 122129684
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
2-(4-ethoxycarbonyl-2,5-difluorophenyl)acetic acid
CID 10444484

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,4-trichloro-5-fluorobenzoate?
The IUPAC name of ethyl 2,3,4-trichloro-5-fluorobenzoate (CID 81445840) is ethyl 2,3,4-trichloro-5-fluorobenzoate.
What is the SMILES notation for ethyl 2,3,4-trichloro-5-fluorobenzoate?
The canonical SMILES for ethyl 2,3,4-trichloro-5-fluorobenzoate is CCOC(=O)c1cc(F)c(Cl)c(Cl)c1Cl.
What is the InChIKey of ethyl 2,3,4-trichloro-5-fluorobenzoate?
The InChIKey is QPRPANIHWLHTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl3FO2/c1-2-15-9(14)4-3-5(13)7(11)8(12)6(4)10/h3H,2H2,1H3.
What are the key properties of ethyl 2,3,4-trichloro-5-fluorobenzoate?
ethyl 2,3,4-trichloro-5-fluorobenzoate has a molecular weight of 271.50 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,4-trichloro-5-fluorobenzoate is sourced from PubChem (CID 81445840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).