2,4-difluorobenzoic acid;2,5-difluorobenzoic acid

C14H8F4O4 — CID 161054103

IUPAC2,4-difluorobenzoic acid;2,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1F.O=C(O)c1ccc(F)cc1F
InChIInChI=1S/2C7H4F2O2/c8-4-1-2-6(9)5(3-4)7(10)11;8-4-1-2-5(7(10)11)6(9)3-4/h2*1-3H,(H,10,11)
InChIKeyUCNBURXMWLTJCD-UHFFFAOYSA-N
MW316.21 g/mol
LogP3.33
Rot. Bonds2

About 2,4-difluorobenzoic acid;2,5-difluorobenzoic acid

2,4-difluorobenzoic acid;2,5-difluorobenzoic acid (PubChem CID 161054103) has the molecular formula C14H8F4O4 and a molecular weight of 316.21 g/mol. Its IUPAC name is 2,4-difluorobenzoic acid;2,5-difluorobenzoic acid.

Molecular Properties

Compound Name2,4-difluorobenzoic acid;2,5-difluorobenzoic acid
PubChem CID161054103
Molecular FormulaC14H8F4O4
Molecular Weight316.21 g/mol
Exact Mass316.04
IUPAC Name2,4-difluorobenzoic acid;2,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1F.O=C(O)c1ccc(F)cc1F
InChIInChI=1S/2C7H4F2O2/c8-4-1-2-6(9)5(3-4)7(10)11;8-4-1-2-5(7(10)11)6(9)3-4/h2*1-3H,(H,10,11)
InChIKeyUCNBURXMWLTJCD-UHFFFAOYSA-N
XLogP3.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2,4-difluorophenyl)-2-fluorobenzoic acid
CID 53211194
2,4-difluorobenzoyl bromide
CID 87349807
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 48868982
5-fluorobenzene-1,2,4-tricarboxylic acid
CID 139956779
2-acetyl-5-fluorobenzoic acid
CID 117279010
5-fluoro-2-(2,4,6-trifluorophenyl)benzoic acid
CID 53211223
5-[(2,5-difluorophenyl)sulfanylmethyl]-2-fluorobenzoic acid
CID 107881371
2-fluoro-5-(4-fluoro-2-hydroxyphenyl)benzoic acid
CID 53225685
2-(2,4-difluorobenzoyl)propanedioic acid
CID 19379743
2-fluoro-4-(hydroxyamino)benzoic acid
CID 142889242
2-fluoro-4-(3-fluorophenoxy)benzoic acid
CID 177076537
2,4-difluorobenzamide;dihydrochloride
CID 22032026

Frequently Asked Questions

What is the IUPAC name of 2,4-difluorobenzoic acid;2,5-difluorobenzoic acid?
The IUPAC name of 2,4-difluorobenzoic acid;2,5-difluorobenzoic acid (CID 161054103) is 2,4-difluorobenzoic acid;2,5-difluorobenzoic acid.
What is the SMILES notation for 2,4-difluorobenzoic acid;2,5-difluorobenzoic acid?
The canonical SMILES for 2,4-difluorobenzoic acid;2,5-difluorobenzoic acid is O=C(O)c1cc(F)ccc1F.O=C(O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluorobenzoic acid;2,5-difluorobenzoic acid?
The InChIKey is UCNBURXMWLTJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H4F2O2/c8-4-1-2-6(9)5(3-4)7(10)11;8-4-1-2-5(7(10)11)6(9)3-4/h2*1-3H,(H,10,11).
What are the key properties of 2,4-difluorobenzoic acid;2,5-difluorobenzoic acid?
2,4-difluorobenzoic acid;2,5-difluorobenzoic acid has a molecular weight of 316.21 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluorobenzoic acid;2,5-difluorobenzoic acid is sourced from PubChem (CID 161054103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).