1-chloro-2,3,4-trifluorobenzene;2-chloro-3,4,5-trifluorobenzoic acid

C13H4Cl2F6O2 — CID 159393179

IUPAC1-chloro-2,3,4-trifluorobenzene;2-chloro-3,4,5-trifluorobenzoic acid
SMILESFc1ccc(Cl)c(F)c1F.O=C(O)c1cc(F)c(F)c(F)c1Cl
InChIInChI=1S/C7H2ClF3O2.C6H2ClF3/c8-4-2(7(12)13)1-3(9)5(10)6(4)11;7-3-1-2-4(8)6(10)5(3)9/h1H,(H,12,13);1-2H
InChIKeyLMJPCLUXAOECEO-UHFFFAOYSA-N
MW377.07 g/mol
LogP5.21
Rot. Bonds1

About 1-chloro-2,3,4-trifluorobenzene;2-chloro-3,4,5-trifluorobenzoic acid

1-chloro-2,3,4-trifluorobenzene;2-chloro-3,4,5-trifluorobenzoic acid (PubChem CID 159393179) has the molecular formula C13H4Cl2F6O2 and a molecular weight of 377.07 g/mol. Its IUPAC name is 1-chloro-2,3,4-trifluorobenzene;2-chloro-3,4,5-trifluorobenzoic acid.

Molecular Properties

Compound Name1-chloro-2,3,4-trifluorobenzene;2-chloro-3,4,5-trifluorobenzoic acid
PubChem CID159393179
Molecular FormulaC13H4Cl2F6O2
Molecular Weight377.07 g/mol
Exact Mass375.95
IUPAC Name1-chloro-2,3,4-trifluorobenzene;2-chloro-3,4,5-trifluorobenzoic acid
SMILESFc1ccc(Cl)c(F)c1F.O=C(O)c1cc(F)c(F)c(F)c1Cl
InChIInChI=1S/C7H2ClF3O2.C6H2ClF3/c8-4-2(7(12)13)1-3(9)5(10)6(4)11;7-3-1-2-4(8)6(10)5(3)9/h1H,(H,12,13);1-2H
InChIKeyLMJPCLUXAOECEO-UHFFFAOYSA-N
XLogP5.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.07
LogP ≤ 55.21
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

2,4,5-trichloro-3-fluorobenzoic acid
CID 23173056
2,3,4,5-tetrafluorobenzoic acid;tetrahydrofluoride
CID 175062708
4-chloro-2-(2,3,4-trifluorophenyl)benzoic acid
CID 114024694
4-chloro-3-fluoro-2-methylbenzoic acid
CID 15218738
2-chloro-4,5-difluorobenzoic acid;hydrochloride
CID 67860765
2-amino-4-chloro-3-fluorobenzoic acid
CID 28974171
2,5-dichloro-3-fluoro-4-(hydroxymethyl)benzoic acid
CID 130219312
2,3-dichloro-5-fluorobenzoic acid
CID 19013031
2,4,5-trifluoro-3-methylbenzoic acid
CID 11805514
5-fluorobenzene-1,2,4-tricarboxylic acid
CID 139956779
3-chloro-2,5-difluoro-4-methylbenzoic acid
CID 170274339
5-chloro-2-(3,5-dichloro-4-fluoroanilino)benzoic acid
CID 107575496

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,3,4-trifluorobenzene;2-chloro-3,4,5-trifluorobenzoic acid?
The IUPAC name of 1-chloro-2,3,4-trifluorobenzene;2-chloro-3,4,5-trifluorobenzoic acid (CID 159393179) is 1-chloro-2,3,4-trifluorobenzene;2-chloro-3,4,5-trifluorobenzoic acid.
What is the SMILES notation for 1-chloro-2,3,4-trifluorobenzene;2-chloro-3,4,5-trifluorobenzoic acid?
The canonical SMILES for 1-chloro-2,3,4-trifluorobenzene;2-chloro-3,4,5-trifluorobenzoic acid is Fc1ccc(Cl)c(F)c1F.O=C(O)c1cc(F)c(F)c(F)c1Cl.
What is the InChIKey of 1-chloro-2,3,4-trifluorobenzene;2-chloro-3,4,5-trifluorobenzoic acid?
The InChIKey is LMJPCLUXAOECEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2ClF3O2.C6H2ClF3/c8-4-2(7(12)13)1-3(9)5(10)6(4)11;7-3-1-2-4(8)6(10)5(3)9/h1H,(H,12,13);1-2H.
What are the key properties of 1-chloro-2,3,4-trifluorobenzene;2-chloro-3,4,5-trifluorobenzoic acid?
1-chloro-2,3,4-trifluorobenzene;2-chloro-3,4,5-trifluorobenzoic acid has a molecular weight of 377.07 g/mol, XLogP of 5.21, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,3,4-trifluorobenzene;2-chloro-3,4,5-trifluorobenzoic acid is sourced from PubChem (CID 159393179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).