3-fluoro-4-(4-fluoro-2,6-dimethylphenyl)benzoic acid

C15H12F2O2 — CID 106879243

IUPAC3-fluoro-4-(4-fluoro-2,6-dimethylphenyl)benzoic acid
SMILESCc1cc(F)cc(C)c1-c1ccc(C(=O)O)cc1F
InChIInChI=1S/C15H12F2O2/c1-8-5-11(16)6-9(2)14(8)12-4-3-10(15(18)19)7-13(12)17/h3-7H,1-2H3,(H,18,19)
InChIKeyYLLCBFHRTUQWOZ-UHFFFAOYSA-N
MW262.25 g/mol
LogP3.95
Rot. Bonds2

About 3-fluoro-4-(4-fluoro-2,6-dimethylphenyl)benzoic acid

3-fluoro-4-(4-fluoro-2,6-dimethylphenyl)benzoic acid (PubChem CID 106879243) has the molecular formula C15H12F2O2 and a molecular weight of 262.25 g/mol. Its IUPAC name is 3-fluoro-4-(4-fluoro-2,6-dimethylphenyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(4-fluoro-2,6-dimethylphenyl)benzoic acid
PubChem CID106879243
Molecular FormulaC15H12F2O2
Molecular Weight262.25 g/mol
Exact Mass262.08
IUPAC Name3-fluoro-4-(4-fluoro-2,6-dimethylphenyl)benzoic acid
SMILESCc1cc(F)cc(C)c1-c1ccc(C(=O)O)cc1F
InChIInChI=1S/C15H12F2O2/c1-8-5-11(16)6-9(2)14(8)12-4-3-10(15(18)19)7-13(12)17/h3-7H,1-2H3,(H,18,19)
InChIKeyYLLCBFHRTUQWOZ-UHFFFAOYSA-N
XLogP3.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(2,6-difluoro-3-methylphenyl)-3-fluorobenzoic acid
CID 82822983
4-(4-fluoro-2,6-dimethylphenyl)benzoic acid
CID 106879235
3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoic acid
CID 134620174
4-(3-chloro-5-fluorophenyl)-3-fluorobenzoic acid
CID 53226890
3-(4-fluoro-2-methylphenyl)-4-methylbenzoic acid
CID 81476549
4-(2,6-dichlorophenyl)-3-fluorobenzoic acid
CID 119008734
3-fluoro-4-(2,4,5-trifluorophenyl)benzoic acid
CID 115503073
4-(2,5-difluoro-4-methylphenyl)-3-hydroxybenzoic acid
CID 114103570
4-(2-chloro-4-methylphenyl)-3-fluorobenzoic acid
CID 53226619
4-(2,4-difluoro-5-iodophenyl)-3-methylbenzoic acid
CID 123301985
5,8-difluoro-9,10-dioxoanthracene-2-carboxylic acid
CID 135305382
3-(2,4-difluorophenyl)-4-fluorobenzoic acid
CID 52984009

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-fluoro-2,6-dimethylphenyl)benzoic acid?
The IUPAC name of 3-fluoro-4-(4-fluoro-2,6-dimethylphenyl)benzoic acid (CID 106879243) is 3-fluoro-4-(4-fluoro-2,6-dimethylphenyl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(4-fluoro-2,6-dimethylphenyl)benzoic acid?
The canonical SMILES for 3-fluoro-4-(4-fluoro-2,6-dimethylphenyl)benzoic acid is Cc1cc(F)cc(C)c1-c1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-(4-fluoro-2,6-dimethylphenyl)benzoic acid?
The InChIKey is YLLCBFHRTUQWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2O2/c1-8-5-11(16)6-9(2)14(8)12-4-3-10(15(18)19)7-13(12)17/h3-7H,1-2H3,(H,18,19).
What are the key properties of 3-fluoro-4-(4-fluoro-2,6-dimethylphenyl)benzoic acid?
3-fluoro-4-(4-fluoro-2,6-dimethylphenyl)benzoic acid has a molecular weight of 262.25 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-fluoro-2,6-dimethylphenyl)benzoic acid is sourced from PubChem (CID 106879243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).