4,5-dichloro-2-fluoro-3-methylbenzoic acid

C8H5Cl2FO2 — CID 155293772

IUPAC4,5-dichloro-2-fluoro-3-methylbenzoic acid
SMILESCc1c(F)c(C(=O)O)cc(Cl)c1Cl
InChIInChI=1S/C8H5Cl2FO2/c1-3-6(10)5(9)2-4(7(3)11)8(12)13/h2H,1H3,(H,12,13)
InChIKeyYBWYXKJXVJWICY-UHFFFAOYSA-N
MW223.03 g/mol
LogP3.14
Rot. Bonds1

About 4,5-dichloro-2-fluoro-3-methylbenzoic acid

4,5-dichloro-2-fluoro-3-methylbenzoic acid (PubChem CID 155293772) has the molecular formula C8H5Cl2FO2 and a molecular weight of 223.03 g/mol. Its IUPAC name is 4,5-dichloro-2-fluoro-3-methylbenzoic acid.

Molecular Properties

Compound Name4,5-dichloro-2-fluoro-3-methylbenzoic acid
PubChem CID155293772
Molecular FormulaC8H5Cl2FO2
Molecular Weight223.03 g/mol
Exact Mass221.97
IUPAC Name4,5-dichloro-2-fluoro-3-methylbenzoic acid
SMILESCc1c(F)c(C(=O)O)cc(Cl)c1Cl
InChIInChI=1S/C8H5Cl2FO2/c1-3-6(10)5(9)2-4(7(3)11)8(12)13/h2H,1H3,(H,12,13)
InChIKeyYBWYXKJXVJWICY-UHFFFAOYSA-N
XLogP3.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.03
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-chloro-2-fluoro-3-methylbenzoic acid
CID 53430759
4-bromo-5-chloro-2-fluoro-3-methylbenzoic acid
CID 146235171
2,4,5-trichloro-3-fluorobenzoic acid
CID 23173056
2,4,5-trifluoro-3-methylbenzoic acid
CID 11805514
3-chloro-2,5-difluoro-4-methylbenzoic acid
CID 170274339
4-chloro-3-fluoro-2-methylbenzoic acid
CID 15218738
5-bromo-2,4-difluoro-3-methylbenzoic acid
CID 59875256
5-chloro-2-fluoro-3-methylbenzoic acid
CID 79002360
2,3-dichloro-5-fluorobenzoic acid
CID 19013031
5-chloro-2,4-dihydroxy-3-methylbenzoic acid
CID 22169093
4-carbonochloridoyl-3,5-dichloro-2-methylbenzoic acid
CID 118876298
2,3,5-trichloro-6-fluorobenzoic acid
CID 142663386

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-fluoro-3-methylbenzoic acid?
The IUPAC name of 4,5-dichloro-2-fluoro-3-methylbenzoic acid (CID 155293772) is 4,5-dichloro-2-fluoro-3-methylbenzoic acid.
What is the SMILES notation for 4,5-dichloro-2-fluoro-3-methylbenzoic acid?
The canonical SMILES for 4,5-dichloro-2-fluoro-3-methylbenzoic acid is Cc1c(F)c(C(=O)O)cc(Cl)c1Cl.
What is the InChIKey of 4,5-dichloro-2-fluoro-3-methylbenzoic acid?
The InChIKey is YBWYXKJXVJWICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2FO2/c1-3-6(10)5(9)2-4(7(3)11)8(12)13/h2H,1H3,(H,12,13).
What are the key properties of 4,5-dichloro-2-fluoro-3-methylbenzoic acid?
4,5-dichloro-2-fluoro-3-methylbenzoic acid has a molecular weight of 223.03 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-fluoro-3-methylbenzoic acid is sourced from PubChem (CID 155293772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).