4,4,4-trifluoro-2-[(2-methylphenyl)methyl]butanoic acid

C12H13F3O2 — CID 79419142

IUPAC4,4,4-trifluoro-2-[(2-methylphenyl)methyl]butanoic acid
SMILESCc1ccccc1CC(CC(F)(F)F)C(=O)O
InChIInChI=1S/C12H13F3O2/c1-8-4-2-3-5-9(8)6-10(11(16)17)7-12(13,14)15/h2-5,10H,6-7H2,1H3,(H,16,17)
InChIKeyJSMWYWGQGXLUIH-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.19
Rot. Bonds4

About 4,4,4-trifluoro-2-[(2-methylphenyl)methyl]butanoic acid

4,4,4-trifluoro-2-[(2-methylphenyl)methyl]butanoic acid (PubChem CID 79419142) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-[(2-methylphenyl)methyl]butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-2-[(2-methylphenyl)methyl]butanoic acid
PubChem CID79419142
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name4,4,4-trifluoro-2-[(2-methylphenyl)methyl]butanoic acid
SMILESCc1ccccc1CC(CC(F)(F)F)C(=O)O
InChIInChI=1S/C12H13F3O2/c1-8-4-2-3-5-9(8)6-10(11(16)17)7-12(13,14)15/h2-5,10H,6-7H2,1H3,(H,16,17)
InChIKeyJSMWYWGQGXLUIH-UHFFFAOYSA-N
XLogP3.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(hydroxymethyl)-3-(2-methylphenyl)propanoic acid
CID 22418915
5-fluoro-2-[(2-methylphenyl)methyl]pentanoic acid
CID 81113888
2-[(2-methylphenyl)methyl]hex-4-enoic acid
CID 79421153
2-[(3-chloro-2-fluorophenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 102856635
(2R)-2-hydroxy-3-(2-methylphenyl)propanoic acid
CID 39237237
2-[(4-iodophenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 65477849
2-[(2-bromo-5-fluorophenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 60793090
2-[(2-methylphenyl)methyl]-3-pyridin-2-ylpropanoic acid
CID 79418895
2-[(2-methylphenyl)methyl]-4-phenylsulfanylbutanoic acid
CID 79227289
5-chloro-3-[(2-methylphenyl)methyl]pentan-2-one
CID 103344201
2-[(2-chloro-4-methylphenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 106865391
5-ethylsulfonyl-2-[(2-methylphenyl)methyl]pentanoic acid
CID 65098146

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-[(2-methylphenyl)methyl]butanoic acid?
The IUPAC name of 4,4,4-trifluoro-2-[(2-methylphenyl)methyl]butanoic acid (CID 79419142) is 4,4,4-trifluoro-2-[(2-methylphenyl)methyl]butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-2-[(2-methylphenyl)methyl]butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-2-[(2-methylphenyl)methyl]butanoic acid is Cc1ccccc1CC(CC(F)(F)F)C(=O)O.
What is the InChIKey of 4,4,4-trifluoro-2-[(2-methylphenyl)methyl]butanoic acid?
The InChIKey is JSMWYWGQGXLUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-8-4-2-3-5-9(8)6-10(11(16)17)7-12(13,14)15/h2-5,10H,6-7H2,1H3,(H,16,17).
What are the key properties of 4,4,4-trifluoro-2-[(2-methylphenyl)methyl]butanoic acid?
4,4,4-trifluoro-2-[(2-methylphenyl)methyl]butanoic acid has a molecular weight of 246.23 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-[(2-methylphenyl)methyl]butanoic acid is sourced from PubChem (CID 79419142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).