4-(2,6-difluoro-3-methylphenyl)-3-fluorobenzoic acid

C14H9F3O2 — CID 82822983

IUPAC4-(2,6-difluoro-3-methylphenyl)-3-fluorobenzoic acid
SMILESCc1ccc(F)c(-c2ccc(C(=O)O)cc2F)c1F
InChIInChI=1S/C14H9F3O2/c1-7-2-5-10(15)12(13(7)17)9-4-3-8(14(18)19)6-11(9)16/h2-6H,1H3,(H,18,19)
InChIKeyKWABYNSPTHJNJJ-UHFFFAOYSA-N
MW266.22 g/mol
LogP3.78
Rot. Bonds2

About 4-(2,6-difluoro-3-methylphenyl)-3-fluorobenzoic acid

4-(2,6-difluoro-3-methylphenyl)-3-fluorobenzoic acid (PubChem CID 82822983) has the molecular formula C14H9F3O2 and a molecular weight of 266.22 g/mol. Its IUPAC name is 4-(2,6-difluoro-3-methylphenyl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(2,6-difluoro-3-methylphenyl)-3-fluorobenzoic acid
PubChem CID82822983
Molecular FormulaC14H9F3O2
Molecular Weight266.22 g/mol
Exact Mass266.06
IUPAC Name4-(2,6-difluoro-3-methylphenyl)-3-fluorobenzoic acid
SMILESCc1ccc(F)c(-c2ccc(C(=O)O)cc2F)c1F
InChIInChI=1S/C14H9F3O2/c1-7-2-5-10(15)12(13(7)17)9-4-3-8(14(18)19)6-11(9)16/h2-6H,1H3,(H,18,19)
InChIKeyKWABYNSPTHJNJJ-UHFFFAOYSA-N
XLogP3.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-difluoro-3-methylphenyl)-3-fluorobenzoic acid?
The IUPAC name of 4-(2,6-difluoro-3-methylphenyl)-3-fluorobenzoic acid (CID 82822983) is 4-(2,6-difluoro-3-methylphenyl)-3-fluorobenzoic acid.
What is the SMILES notation for 4-(2,6-difluoro-3-methylphenyl)-3-fluorobenzoic acid?
The canonical SMILES for 4-(2,6-difluoro-3-methylphenyl)-3-fluorobenzoic acid is Cc1ccc(F)c(-c2ccc(C(=O)O)cc2F)c1F.
What is the InChIKey of 4-(2,6-difluoro-3-methylphenyl)-3-fluorobenzoic acid?
The InChIKey is KWABYNSPTHJNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O2/c1-7-2-5-10(15)12(13(7)17)9-4-3-8(14(18)19)6-11(9)16/h2-6H,1H3,(H,18,19).
What are the key properties of 4-(2,6-difluoro-3-methylphenyl)-3-fluorobenzoic acid?
4-(2,6-difluoro-3-methylphenyl)-3-fluorobenzoic acid has a molecular weight of 266.22 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluoro-3-methylphenyl)-3-fluorobenzoic acid is sourced from PubChem (CID 82822983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).