5,5,5-trifluoro-3-methyl-2-(4-methylphenyl)pentanoic acid

C13H15F3O2 — CID 58136361

IUPAC5,5,5-trifluoro-3-methyl-2-(4-methylphenyl)pentanoic acid
SMILESCc1ccc(C(C(=O)O)C(C)CC(F)(F)F)cc1
InChIInChI=1S/C13H15F3O2/c1-8-3-5-10(6-4-8)11(12(17)18)9(2)7-13(14,15)16/h3-6,9,11H,7H2,1-2H3,(H,17,18)
InChIKeyWDOGHTTZQDFARW-UHFFFAOYSA-N
MW260.25 g/mol
LogP3.75
Rot. Bonds4

About 5,5,5-trifluoro-3-methyl-2-(4-methylphenyl)pentanoic acid

5,5,5-trifluoro-3-methyl-2-(4-methylphenyl)pentanoic acid (PubChem CID 58136361) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is 5,5,5-trifluoro-3-methyl-2-(4-methylphenyl)pentanoic acid.

Molecular Properties

Compound Name5,5,5-trifluoro-3-methyl-2-(4-methylphenyl)pentanoic acid
PubChem CID58136361
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name5,5,5-trifluoro-3-methyl-2-(4-methylphenyl)pentanoic acid
SMILESCc1ccc(C(C(=O)O)C(C)CC(F)(F)F)cc1
InChIInChI=1S/C13H15F3O2/c1-8-3-5-10(6-4-8)11(12(17)18)9(2)7-13(14,15)16/h3-6,9,11H,7H2,1-2H3,(H,17,18)
InChIKeyWDOGHTTZQDFARW-UHFFFAOYSA-N
XLogP3.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3R)-4,4,4-trifluoro-3-methyl-2-(4-phenylphenyl)butanoic acid
CID 151930463
N-[(1R)-3,3,3-trifluoro-1-(4-methylphenyl)propyl]acetamide
CID 129412239
(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoic acid
CID 89455084
(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]pentanoic acid
CID 118940444
tert-butyl 4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoate
CID 58074550
2-methylpropanoic acid;1,4-xylene
CID 142846820
2-[1-(4-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266261
2-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)propanamide
CID 144745057
3-methyl-4-(4-methylphenyl)pentanoic acid
CID 24973489
3-methyl-2-(4-methylphenyl)butanoyl chloride
CID 14359807
1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid
CID 143857654
(2R)-2-(4-fluorophenyl)-3-methylbutanoic acid
CID 10888841

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-3-methyl-2-(4-methylphenyl)pentanoic acid?
The IUPAC name of 5,5,5-trifluoro-3-methyl-2-(4-methylphenyl)pentanoic acid (CID 58136361) is 5,5,5-trifluoro-3-methyl-2-(4-methylphenyl)pentanoic acid.
What is the SMILES notation for 5,5,5-trifluoro-3-methyl-2-(4-methylphenyl)pentanoic acid?
The canonical SMILES for 5,5,5-trifluoro-3-methyl-2-(4-methylphenyl)pentanoic acid is Cc1ccc(C(C(=O)O)C(C)CC(F)(F)F)cc1.
What is the InChIKey of 5,5,5-trifluoro-3-methyl-2-(4-methylphenyl)pentanoic acid?
The InChIKey is WDOGHTTZQDFARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-8-3-5-10(6-4-8)11(12(17)18)9(2)7-13(14,15)16/h3-6,9,11H,7H2,1-2H3,(H,17,18).
What are the key properties of 5,5,5-trifluoro-3-methyl-2-(4-methylphenyl)pentanoic acid?
5,5,5-trifluoro-3-methyl-2-(4-methylphenyl)pentanoic acid has a molecular weight of 260.25 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-3-methyl-2-(4-methylphenyl)pentanoic acid is sourced from PubChem (CID 58136361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).