2-methyl-5-(5,5,5-trifluoropentyl)benzoic acid

C13H15F3O2 — CID 69037230

IUPAC2-methyl-5-(5,5,5-trifluoropentyl)benzoic acid
SMILESCc1ccc(CCCCC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C13H15F3O2/c1-9-5-6-10(8-11(9)12(17)18)4-2-3-7-13(14,15)16/h5-6,8H,2-4,7H2,1H3,(H,17,18)
InChIKeyPEMXJVFZQBAPSH-UHFFFAOYSA-N
MW260.25 g/mol
LogP3.97
Rot. Bonds5

About 2-methyl-5-(5,5,5-trifluoropentyl)benzoic acid

2-methyl-5-(5,5,5-trifluoropentyl)benzoic acid (PubChem CID 69037230) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-methyl-5-(5,5,5-trifluoropentyl)benzoic acid.

Molecular Properties

Compound Name2-methyl-5-(5,5,5-trifluoropentyl)benzoic acid
PubChem CID69037230
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name2-methyl-5-(5,5,5-trifluoropentyl)benzoic acid
SMILESCc1ccc(CCCCC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C13H15F3O2/c1-9-5-6-10(8-11(9)12(17)18)4-2-3-7-13(14,15)16/h5-6,8H,2-4,7H2,1H3,(H,17,18)
InChIKeyPEMXJVFZQBAPSH-UHFFFAOYSA-N
XLogP3.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 57019926
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4-[3-(4-hydroxy-3-methylphenyl)propyl]phthalic acid
CID 69492073
5-(2-fluoropropan-2-yl)-2-methylbenzoic acid
CID 84666856
5-(chlorosulfonylmethyl)-2-methylbenzoic acid
CID 117374912
2-methyl-5-(2-morpholin-4-ylethyl)benzoic acid
CID 70846219
2-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 81281565
calcium bis(2-carboxy-4-hexadecylphenolate)
CID 54702490
2-fluoro-5-(4,4,4-trifluorobutoxymethyl)benzoic acid
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3-(10,10,10-trifluorodecyl)benzenesulfonic acid
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5-(3-fluoro-4-methylphenyl)pentanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(5,5,5-trifluoropentyl)benzoic acid?
The IUPAC name of 2-methyl-5-(5,5,5-trifluoropentyl)benzoic acid (CID 69037230) is 2-methyl-5-(5,5,5-trifluoropentyl)benzoic acid.
What is the SMILES notation for 2-methyl-5-(5,5,5-trifluoropentyl)benzoic acid?
The canonical SMILES for 2-methyl-5-(5,5,5-trifluoropentyl)benzoic acid is Cc1ccc(CCCCC(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-(5,5,5-trifluoropentyl)benzoic acid?
The InChIKey is PEMXJVFZQBAPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-9-5-6-10(8-11(9)12(17)18)4-2-3-7-13(14,15)16/h5-6,8H,2-4,7H2,1H3,(H,17,18).
What are the key properties of 2-methyl-5-(5,5,5-trifluoropentyl)benzoic acid?
2-methyl-5-(5,5,5-trifluoropentyl)benzoic acid has a molecular weight of 260.25 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(5,5,5-trifluoropentyl)benzoic acid is sourced from PubChem (CID 69037230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).