2-methyl-3-(2,4,5-trifluorophenyl)benzoic acid

C14H9F3O2 — CID 115503084

IUPAC2-methyl-3-(2,4,5-trifluorophenyl)benzoic acid
SMILESCc1c(C(=O)O)cccc1-c1cc(F)c(F)cc1F
InChIInChI=1S/C14H9F3O2/c1-7-8(3-2-4-9(7)14(18)19)10-5-12(16)13(17)6-11(10)15/h2-6H,1H3,(H,18,19)
InChIKeyLYCQYBDJWPZWJH-UHFFFAOYSA-N
MW266.22 g/mol
LogP3.78
Rot. Bonds2

About 2-methyl-3-(2,4,5-trifluorophenyl)benzoic acid

2-methyl-3-(2,4,5-trifluorophenyl)benzoic acid (PubChem CID 115503084) has the molecular formula C14H9F3O2 and a molecular weight of 266.22 g/mol. Its IUPAC name is 2-methyl-3-(2,4,5-trifluorophenyl)benzoic acid.

Molecular Properties

Compound Name2-methyl-3-(2,4,5-trifluorophenyl)benzoic acid
PubChem CID115503084
Molecular FormulaC14H9F3O2
Molecular Weight266.22 g/mol
Exact Mass266.06
IUPAC Name2-methyl-3-(2,4,5-trifluorophenyl)benzoic acid
SMILESCc1c(C(=O)O)cccc1-c1cc(F)c(F)cc1F
InChIInChI=1S/C14H9F3O2/c1-7-8(3-2-4-9(7)14(18)19)10-5-12(16)13(17)6-11(10)15/h2-6H,1H3,(H,18,19)
InChIKeyLYCQYBDJWPZWJH-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-difluoro-5-methylphenyl)-2-methylbenzoic acid
CID 79731849
3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
3-(5-bromo-2-fluorophenyl)-2-methylbenzoic acid
CID 79743232
3-(2-fluoro-4-methoxyphenyl)-2-methylbenzoic acid
CID 53226480
3-(2-fluoro-3-hydroxyphenyl)-2-methylbenzoic acid
CID 90271210
3-(2,5-difluoro-4-methylphenyl)-2-fluorobenzoic acid
CID 107957745
3-[2-(3-carboxy-2-methylphenyl)-4-methylphenyl]-2-methylbenzoic acid
CID 157377441
3-(3,5-dimethylphenyl)-2-methylbenzoic acid
CID 53225284
3-(3-methoxycarbonyl-2-methylphenyl)-2-methylbenzoic acid
CID 175198121
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
3-(2,3-dichlorophenyl)-2-methylbenzoic acid
CID 53227646
2-methyl-3-(4-methylnaphthalen-1-yl)benzoic acid
CID 53405299

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2,4,5-trifluorophenyl)benzoic acid?
The IUPAC name of 2-methyl-3-(2,4,5-trifluorophenyl)benzoic acid (CID 115503084) is 2-methyl-3-(2,4,5-trifluorophenyl)benzoic acid.
What is the SMILES notation for 2-methyl-3-(2,4,5-trifluorophenyl)benzoic acid?
The canonical SMILES for 2-methyl-3-(2,4,5-trifluorophenyl)benzoic acid is Cc1c(C(=O)O)cccc1-c1cc(F)c(F)cc1F.
What is the InChIKey of 2-methyl-3-(2,4,5-trifluorophenyl)benzoic acid?
The InChIKey is LYCQYBDJWPZWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O2/c1-7-8(3-2-4-9(7)14(18)19)10-5-12(16)13(17)6-11(10)15/h2-6H,1H3,(H,18,19).
What are the key properties of 2-methyl-3-(2,4,5-trifluorophenyl)benzoic acid?
2-methyl-3-(2,4,5-trifluorophenyl)benzoic 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 2-methyl-3-(2,4,5-trifluorophenyl)benzoic acid is sourced from PubChem (CID 115503084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).