4-fluoro-5-methyl-2-[3-(trifluoromethoxy)phenyl]benzoic acid

C15H10F4O3 — CID 172914115

IUPAC4-fluoro-5-methyl-2-[3-(trifluoromethoxy)phenyl]benzoic acid
SMILESCc1cc(C(=O)O)c(-c2cccc(OC(F)(F)F)c2)cc1F
InChIInChI=1S/C15H10F4O3/c1-8-5-12(14(20)21)11(7-13(8)16)9-3-2-4-10(6-9)22-15(17,18)19/h2-7H,1H3,(H,20,21)
InChIKeyVOHILMRTSZLURX-UHFFFAOYSA-N
MW314.23 g/mol
LogP4.40
Rot. Bonds3

About 4-fluoro-5-methyl-2-[3-(trifluoromethoxy)phenyl]benzoic acid

4-fluoro-5-methyl-2-[3-(trifluoromethoxy)phenyl]benzoic acid (PubChem CID 172914115) has the molecular formula C15H10F4O3 and a molecular weight of 314.23 g/mol. Its IUPAC name is 4-fluoro-5-methyl-2-[3-(trifluoromethoxy)phenyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-5-methyl-2-[3-(trifluoromethoxy)phenyl]benzoic acid
PubChem CID172914115
Molecular FormulaC15H10F4O3
Molecular Weight314.23 g/mol
Exact Mass314.06
IUPAC Name4-fluoro-5-methyl-2-[3-(trifluoromethoxy)phenyl]benzoic acid
SMILESCc1cc(C(=O)O)c(-c2cccc(OC(F)(F)F)c2)cc1F
InChIInChI=1S/C15H10F4O3/c1-8-5-12(14(20)21)11(7-13(8)16)9-3-2-4-10(6-9)22-15(17,18)19/h2-7H,1H3,(H,20,21)
InChIKeyVOHILMRTSZLURX-UHFFFAOYSA-N
XLogP4.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-2-[3-(trifluoromethoxy)phenyl]benzoic acid
CID 134631215
2-methyl-6-[3-(trifluoromethoxy)phenyl]benzoic acid
CID 53228226
2-fluoro-6-[3-(trifluoromethoxy)phenyl]benzoic acid
CID 53228236
3-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoic acid
CID 53211302
4-fluoro-5-methyl-2-(3-propan-2-ylphenyl)benzoic acid
CID 172914147
4-fluoro-5-methyl-2-(3-methylsulfonylphenyl)benzoic acid
CID 172914117
ethyl 4-(trifluoromethoxy)-2-[3-(trifluoromethoxy)phenyl]benzoate
CID 134633502
2-phenyl-5-(trifluoromethoxy)benzoic acid
CID 146035183
1-methyl-2-[3-(trifluoromethoxy)phenyl]benzene
CID 18715807
1,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]benzene
CID 57085724
2-[4-methyl-2-[3-(trifluoromethoxy)phenyl]phenyl]acetic acid
CID 172650218
1-fluoro-4-(trifluoromethoxy)-2-[3-(trifluoromethoxy)phenyl]benzene
CID 134629043

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methyl-2-[3-(trifluoromethoxy)phenyl]benzoic acid?
The IUPAC name of 4-fluoro-5-methyl-2-[3-(trifluoromethoxy)phenyl]benzoic acid (CID 172914115) is 4-fluoro-5-methyl-2-[3-(trifluoromethoxy)phenyl]benzoic acid.
What is the SMILES notation for 4-fluoro-5-methyl-2-[3-(trifluoromethoxy)phenyl]benzoic acid?
The canonical SMILES for 4-fluoro-5-methyl-2-[3-(trifluoromethoxy)phenyl]benzoic acid is Cc1cc(C(=O)O)c(-c2cccc(OC(F)(F)F)c2)cc1F.
What is the InChIKey of 4-fluoro-5-methyl-2-[3-(trifluoromethoxy)phenyl]benzoic acid?
The InChIKey is VOHILMRTSZLURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4O3/c1-8-5-12(14(20)21)11(7-13(8)16)9-3-2-4-10(6-9)22-15(17,18)19/h2-7H,1H3,(H,20,21).
What are the key properties of 4-fluoro-5-methyl-2-[3-(trifluoromethoxy)phenyl]benzoic acid?
4-fluoro-5-methyl-2-[3-(trifluoromethoxy)phenyl]benzoic acid has a molecular weight of 314.23 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methyl-2-[3-(trifluoromethoxy)phenyl]benzoic acid is sourced from PubChem (CID 172914115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).