2,4,5-trichloro-3-fluorobenzoic acid

C7H2Cl3FO2 — CID 23173056

IUPAC2,4,5-trichloro-3-fluorobenzoic acid
SMILESO=C(O)c1cc(Cl)c(Cl)c(F)c1Cl
InChIInChI=1S/C7H2Cl3FO2/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,(H,12,13)
InChIKeyFHGORHICIQYEGP-UHFFFAOYSA-N
MW243.45 g/mol
LogP3.48
Rot. Bonds1

About 2,4,5-trichloro-3-fluorobenzoic acid

2,4,5-trichloro-3-fluorobenzoic acid (PubChem CID 23173056) has the molecular formula C7H2Cl3FO2 and a molecular weight of 243.45 g/mol. Its IUPAC name is 2,4,5-trichloro-3-fluorobenzoic acid.

Molecular Properties

Compound Name2,4,5-trichloro-3-fluorobenzoic acid
PubChem CID23173056
Molecular FormulaC7H2Cl3FO2
Molecular Weight243.45 g/mol
Exact Mass241.91
IUPAC Name2,4,5-trichloro-3-fluorobenzoic acid
SMILESO=C(O)c1cc(Cl)c(Cl)c(F)c1Cl
InChIInChI=1S/C7H2Cl3FO2/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,(H,12,13)
InChIKeyFHGORHICIQYEGP-UHFFFAOYSA-N
XLogP3.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.45
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

2,5-dichloro-3-fluoro-4-(hydroxymethyl)benzoic acid
CID 130219312
2,3-dichloro-5-fluorobenzoic acid
CID 19013031
4,5-dichloro-2-fluoro-3-methylbenzoic acid
CID 155293772
1-chloro-2,3,4-trifluorobenzene;2-chloro-3,4,5-trifluorobenzoic acid
CID 159393179
2,3,5-trichloro-4-hydroxybenzoic acid
CID 23600077
2,3,5-trichloro-6-fluorobenzoic acid
CID 142663386
2-chloro-5-fluoro-3-hydroxybenzoic acid
CID 131954804
4-bromo-5-chloro-2-fluoro-3-methylbenzoic acid
CID 146235171
2-chlorobenzene-1,3,5-tricarboxylic acid
CID 70547954
2,3-dichloro-5-formylbenzoic acid
CID 171006374
2-chloro-5-fluoro-3-methylbenzoic acid
CID 53430534
2-chloro-4,5-difluorobenzoic acid;hydrochloride
CID 67860765

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-3-fluorobenzoic acid?
The IUPAC name of 2,4,5-trichloro-3-fluorobenzoic acid (CID 23173056) is 2,4,5-trichloro-3-fluorobenzoic acid.
What is the SMILES notation for 2,4,5-trichloro-3-fluorobenzoic acid?
The canonical SMILES for 2,4,5-trichloro-3-fluorobenzoic acid is O=C(O)c1cc(Cl)c(Cl)c(F)c1Cl.
What is the InChIKey of 2,4,5-trichloro-3-fluorobenzoic acid?
The InChIKey is FHGORHICIQYEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Cl3FO2/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,(H,12,13).
What are the key properties of 2,4,5-trichloro-3-fluorobenzoic acid?
2,4,5-trichloro-3-fluorobenzoic acid has a molecular weight of 243.45 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-3-fluorobenzoic acid is sourced from PubChem (CID 23173056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).