2-fluoro-4-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid

C15H10F4O2 — CID 102755421

IUPAC2-fluoro-4-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
SMILESCc1cc(C(F)(F)F)ccc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C15H10F4O2/c1-8-6-10(15(17,18)19)3-5-11(8)9-2-4-12(14(20)21)13(16)7-9/h2-7H,1H3,(H,20,21)
InChIKeyICBNMRHTERIYQN-UHFFFAOYSA-N
MW298.24 g/mol
LogP4.52
Rot. Bonds2

About 2-fluoro-4-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid

2-fluoro-4-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 102755421) has the molecular formula C15H10F4O2 and a molecular weight of 298.24 g/mol. Its IUPAC name is 2-fluoro-4-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
PubChem CID102755421
Molecular FormulaC15H10F4O2
Molecular Weight298.24 g/mol
Exact Mass298.06
IUPAC Name2-fluoro-4-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
SMILESCc1cc(C(F)(F)F)ccc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C15H10F4O2/c1-8-6-10(15(17,18)19)3-5-11(8)9-2-4-12(14(20)21)13(16)7-9/h2-7H,1H3,(H,20,21)
InChIKeyICBNMRHTERIYQN-UHFFFAOYSA-N
XLogP4.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.24
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid (CID 102755421) is 2-fluoro-4-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid is Cc1cc(C(F)(F)F)ccc1-c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is ICBNMRHTERIYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4O2/c1-8-6-10(15(17,18)19)3-5-11(8)9-2-4-12(14(20)21)13(16)7-9/h2-7H,1H3,(H,20,21).
What are the key properties of 2-fluoro-4-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid?
2-fluoro-4-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 298.24 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 102755421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).