2,4,5-trifluoro-3-methylbenzoic acid

C8H5F3O2 — CID 11805514

IUPAC2,4,5-trifluoro-3-methylbenzoic acid
SMILESCc1c(F)c(F)cc(C(=O)O)c1F
InChIInChI=1S/C8H5F3O2/c1-3-6(10)4(8(12)13)2-5(9)7(3)11/h2H,1H3,(H,12,13)
InChIKeyCISXRFRLKWCFJS-UHFFFAOYSA-N
MW190.12 g/mol
LogP2.11
Rot. Bonds1

About 2,4,5-trifluoro-3-methylbenzoic acid

2,4,5-trifluoro-3-methylbenzoic acid (PubChem CID 11805514) has the molecular formula C8H5F3O2 and a molecular weight of 190.12 g/mol. Its IUPAC name is 2,4,5-trifluoro-3-methylbenzoic acid.

Molecular Properties

Compound Name2,4,5-trifluoro-3-methylbenzoic acid
PubChem CID11805514
Molecular FormulaC8H5F3O2
Molecular Weight190.12 g/mol
Exact Mass190.02
IUPAC Name2,4,5-trifluoro-3-methylbenzoic acid
SMILESCc1c(F)c(F)cc(C(=O)O)c1F
InChIInChI=1S/C8H5F3O2/c1-3-6(10)4(8(12)13)2-5(9)7(3)11/h2H,1H3,(H,12,13)
InChIKeyCISXRFRLKWCFJS-UHFFFAOYSA-N
XLogP2.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.12
LogP ≤ 52.11
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

2,4,5-trifluoro-3-methylbenzoyl fluoride
CID 88700444
3-chloro-2,5-difluoro-4-methylbenzoic acid
CID 170274339
2,3,4,5-tetrafluorobenzoic acid;tetrahydrofluoride
CID 175062708
5-bromo-2,4-difluoro-3-methylbenzoic acid
CID 59875256
4,5-dichloro-2-fluoro-3-methylbenzoic acid
CID 155293772
2,5-difluoro-3-methyl-4-nitrobenzoic acid
CID 23284780
2,4-difluoro-5-isocyano-3-methylbenzoic acid
CID 59875259
5-bromo-4-chloro-2-fluoro-3-methylbenzoic acid
CID 53430759
3-bromo-2,4,5-trifluorobenzoic acid
CID 2783246
5-fluoro-2-hydroxy-3,4-dimethylbenzoic acid
CID 142521933
2,3-difluoro-5-hydroxybenzoic acid
CID 26596765
4-bromo-5-chloro-2-fluoro-3-methylbenzoic acid
CID 146235171

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trifluoro-3-methylbenzoic acid?
The IUPAC name of 2,4,5-trifluoro-3-methylbenzoic acid (CID 11805514) is 2,4,5-trifluoro-3-methylbenzoic acid.
What is the SMILES notation for 2,4,5-trifluoro-3-methylbenzoic acid?
The canonical SMILES for 2,4,5-trifluoro-3-methylbenzoic acid is Cc1c(F)c(F)cc(C(=O)O)c1F.
What is the InChIKey of 2,4,5-trifluoro-3-methylbenzoic acid?
The InChIKey is CISXRFRLKWCFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O2/c1-3-6(10)4(8(12)13)2-5(9)7(3)11/h2H,1H3,(H,12,13).
What are the key properties of 2,4,5-trifluoro-3-methylbenzoic acid?
2,4,5-trifluoro-3-methylbenzoic acid has a molecular weight of 190.12 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluoro-3-methylbenzoic acid is sourced from PubChem (CID 11805514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).