2,4-dichloro-3,6-difluorobenzoic acid

C7H2Cl2F2O2 — CID 142663367

IUPAC2,4-dichloro-3,6-difluorobenzoic acid
SMILESO=C(O)c1c(F)cc(Cl)c(F)c1Cl
InChIInChI=1S/C7H2Cl2F2O2/c8-2-1-3(10)4(7(12)13)5(9)6(2)11/h1H,(H,12,13)
InChIKeyGGYIBSBPRHAIFL-UHFFFAOYSA-N
MW226.99 g/mol
LogP2.97
Rot. Bonds1

About 2,4-dichloro-3,6-difluorobenzoic acid

2,4-dichloro-3,6-difluorobenzoic acid (PubChem CID 142663367) has the molecular formula C7H2Cl2F2O2 and a molecular weight of 226.99 g/mol. Its IUPAC name is 2,4-dichloro-3,6-difluorobenzoic acid.

Molecular Properties

Compound Name2,4-dichloro-3,6-difluorobenzoic acid
PubChem CID142663367
Molecular FormulaC7H2Cl2F2O2
Molecular Weight226.99 g/mol
Exact Mass225.94
IUPAC Name2,4-dichloro-3,6-difluorobenzoic acid
SMILESO=C(O)c1c(F)cc(Cl)c(F)c1Cl
InChIInChI=1S/C7H2Cl2F2O2/c8-2-1-3(10)4(7(12)13)5(9)6(2)11/h1H,(H,12,13)
InChIKeyGGYIBSBPRHAIFL-UHFFFAOYSA-N
XLogP2.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.99
LogP ≤ 52.97
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

2,3,5-trichloro-6-fluorobenzoic acid
CID 142663386
2-chloro-3,5,6-trifluoroterephthalic acid
CID 87123234
1-(3-chloro-2,5,6-trifluorophenyl)ethanone
CID 117298061
2,3,5,6-tetrachloro-4-fluorobenzoic acid
CID 142663353
4-chloro-3,6-difluoro-2-methylbenzamide
CID 177366314
7-chloro-6-fluoro-1,4-dimethyl-2,3-dihydroquinoxaline-5-carboxylic acid
CID 171788045
2-chloro-6-fluoro-3-methylbenzoic acid
CID 2773668
3-amino-2-chloro-6-fluorobenzoic acid
CID 66841192
2-chloro-4,5-difluorobenzoic acid;hydrochloride
CID 67860765
3-chloro-2-fluoro-5,6-dimethoxybenzoic acid
CID 117341260
4-bromo-2,3,6-trifluorobenzoic acid
CID 59889044
3,4-dichloro-5-fluorobenzoic acid
CID 50997844

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3,6-difluorobenzoic acid?
The IUPAC name of 2,4-dichloro-3,6-difluorobenzoic acid (CID 142663367) is 2,4-dichloro-3,6-difluorobenzoic acid.
What is the SMILES notation for 2,4-dichloro-3,6-difluorobenzoic acid?
The canonical SMILES for 2,4-dichloro-3,6-difluorobenzoic acid is O=C(O)c1c(F)cc(Cl)c(F)c1Cl.
What is the InChIKey of 2,4-dichloro-3,6-difluorobenzoic acid?
The InChIKey is GGYIBSBPRHAIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Cl2F2O2/c8-2-1-3(10)4(7(12)13)5(9)6(2)11/h1H,(H,12,13).
What are the key properties of 2,4-dichloro-3,6-difluorobenzoic acid?
2,4-dichloro-3,6-difluorobenzoic acid has a molecular weight of 226.99 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3,6-difluorobenzoic acid is sourced from PubChem (CID 142663367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).