3-fluoro-2,4,5-trimethylbenzoic acid

C10H11FO2 — CID 21472508

IUPAC3-fluoro-2,4,5-trimethylbenzoic acid
SMILESCc1cc(C(=O)O)c(C)c(F)c1C
InChIInChI=1S/C10H11FO2/c1-5-4-8(10(12)13)7(3)9(11)6(5)2/h4H,1-3H3,(H,12,13)
InChIKeyPHZDGCPMNINTQL-UHFFFAOYSA-N
MW182.19 g/mol
LogP2.45
Rot. Bonds1

About 3-fluoro-2,4,5-trimethylbenzoic acid

3-fluoro-2,4,5-trimethylbenzoic acid (PubChem CID 21472508) has the molecular formula C10H11FO2 and a molecular weight of 182.19 g/mol. Its IUPAC name is 3-fluoro-2,4,5-trimethylbenzoic acid.

Molecular Properties

Compound Name3-fluoro-2,4,5-trimethylbenzoic acid
PubChem CID21472508
Molecular FormulaC10H11FO2
Molecular Weight182.19 g/mol
Exact Mass182.07
IUPAC Name3-fluoro-2,4,5-trimethylbenzoic acid
SMILESCc1cc(C(=O)O)c(C)c(F)c1C
InChIInChI=1S/C10H11FO2/c1-5-4-8(10(12)13)7(3)9(11)6(5)2/h4H,1-3H3,(H,12,13)
InChIKeyPHZDGCPMNINTQL-UHFFFAOYSA-N
XLogP2.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.19
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-amino-3-fluoro-2,5-dimethylbenzoic acid
CID 84768928
5-amino-3-fluoro-2,4-dimethylbenzoic acid
CID 84768923
2-fluoro-3,4-dimethylbenzoic acid
CID 58240541
2,3-difluoro-4-hydroxy-5-methylbenzoic acid
CID 141463270
3-hydroxy-2,5-dimethylterephthalic acid
CID 169085386
3,4-dihydroxy-2,5-dimethylbenzoic acid
CID 18992107
3-ethyl-2,4,5-trimethylbenzoic acid
CID 175228961
4,6-bis(2,3,4,5-tetramethylbenzoyl)benzene-1,3-dicarboxylic acid
CID 23586555
3,4-difluoro-2-methyl-5-nitrobenzoic acid
CID 143382870
2,6-difluoro-5-methylpyridine-3-carboxylic acid
CID 21303212
ethane;2-fluoro-3-methylbenzoic acid
CID 145191844
2,4,5-trifluoro-3-methylbenzoic acid
CID 11805514

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2,4,5-trimethylbenzoic acid?
The IUPAC name of 3-fluoro-2,4,5-trimethylbenzoic acid (CID 21472508) is 3-fluoro-2,4,5-trimethylbenzoic acid.
What is the SMILES notation for 3-fluoro-2,4,5-trimethylbenzoic acid?
The canonical SMILES for 3-fluoro-2,4,5-trimethylbenzoic acid is Cc1cc(C(=O)O)c(C)c(F)c1C.
What is the InChIKey of 3-fluoro-2,4,5-trimethylbenzoic acid?
The InChIKey is PHZDGCPMNINTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO2/c1-5-4-8(10(12)13)7(3)9(11)6(5)2/h4H,1-3H3,(H,12,13).
What are the key properties of 3-fluoro-2,4,5-trimethylbenzoic acid?
3-fluoro-2,4,5-trimethylbenzoic acid has a molecular weight of 182.19 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2,4,5-trimethylbenzoic acid is sourced from PubChem (CID 21472508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).