4-chloro-3-(difluoromethyl)-2-fluorobenzoic acid

C8H4ClF3O2 — CID 163198095

IUPAC4-chloro-3-(difluoromethyl)-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(C(F)F)c1F
InChIInChI=1S/C8H4ClF3O2/c9-4-2-1-3(8(13)14)6(10)5(4)7(11)12/h1-2,7H,(H,13,14)
InChIKeyUMFTYOGYTPCMKX-UHFFFAOYSA-N
MW224.56 g/mol
LogP3.11
Rot. Bonds2

About 4-chloro-3-(difluoromethyl)-2-fluorobenzoic acid

4-chloro-3-(difluoromethyl)-2-fluorobenzoic acid (PubChem CID 163198095) has the molecular formula C8H4ClF3O2 and a molecular weight of 224.56 g/mol. Its IUPAC name is 4-chloro-3-(difluoromethyl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-chloro-3-(difluoromethyl)-2-fluorobenzoic acid
PubChem CID163198095
Molecular FormulaC8H4ClF3O2
Molecular Weight224.56 g/mol
Exact Mass223.99
IUPAC Name4-chloro-3-(difluoromethyl)-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(C(F)F)c1F
InChIInChI=1S/C8H4ClF3O2/c9-4-2-1-3(8(13)14)6(10)5(4)7(11)12/h1-2,7H,(H,13,14)
InChIKeyUMFTYOGYTPCMKX-UHFFFAOYSA-N
XLogP3.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.56
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 15218738
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2-amino-4-chloro-3-fluorobenzoic acid
CID 28974171
4-chloro-3-ethyl-2-fluorobenzoic acid
CID 171366815
4-chloro-5-(difluoromethyl)-6-fluoropyridine-3-carboxylic acid
CID 118839306
3-chloro-2-fluoro-4-hydroxybenzoic acid
CID 11735652
4-chloro-3-fluoro-2-(trifluoromethyl)benzoic acid
CID 54115095
2-(6-chloro-2,3-difluorophenyl)propanoic acid
CID 130512139
6-chloro-2-(difluoromethyl)-3-methylbenzoic acid
CID 155821945
3-chloro-2-(1-fluoroethyl)benzoic acid
CID 84671086
6-amino-5-(difluoromethyl)-4-fluoropyridine-3-carboxylic acid
CID 119006652
2-chloro-3-(difluoromethyl)-6-fluoropyridine-4-carboxylic acid
CID 119004038

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(difluoromethyl)-2-fluorobenzoic acid?
The IUPAC name of 4-chloro-3-(difluoromethyl)-2-fluorobenzoic acid (CID 163198095) is 4-chloro-3-(difluoromethyl)-2-fluorobenzoic acid.
What is the SMILES notation for 4-chloro-3-(difluoromethyl)-2-fluorobenzoic acid?
The canonical SMILES for 4-chloro-3-(difluoromethyl)-2-fluorobenzoic acid is O=C(O)c1ccc(Cl)c(C(F)F)c1F.
What is the InChIKey of 4-chloro-3-(difluoromethyl)-2-fluorobenzoic acid?
The InChIKey is UMFTYOGYTPCMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3O2/c9-4-2-1-3(8(13)14)6(10)5(4)7(11)12/h1-2,7H,(H,13,14).
What are the key properties of 4-chloro-3-(difluoromethyl)-2-fluorobenzoic acid?
4-chloro-3-(difluoromethyl)-2-fluorobenzoic acid has a molecular weight of 224.56 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(difluoromethyl)-2-fluorobenzoic acid is sourced from PubChem (CID 163198095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).