2-(3-methylphenyl)-4-(trifluoromethoxy)butanoic acid

C12H13F3O3 — CID 79436322

IUPAC2-(3-methylphenyl)-4-(trifluoromethoxy)butanoic acid
SMILESCc1cccc(C(CCOC(F)(F)F)C(=O)O)c1
InChIInChI=1S/C12H13F3O3/c1-8-3-2-4-9(7-8)10(11(16)17)5-6-18-12(13,14)15/h2-4,7,10H,5-6H2,1H3,(H,16,17)
InChIKeyPVGOMJNVZANTIF-UHFFFAOYSA-N
MW262.23 g/mol
LogP3.09
Rot. Bonds5

About 2-(3-methylphenyl)-4-(trifluoromethoxy)butanoic acid

2-(3-methylphenyl)-4-(trifluoromethoxy)butanoic acid (PubChem CID 79436322) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is 2-(3-methylphenyl)-4-(trifluoromethoxy)butanoic acid.

Molecular Properties

Compound Name2-(3-methylphenyl)-4-(trifluoromethoxy)butanoic acid
PubChem CID79436322
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name2-(3-methylphenyl)-4-(trifluoromethoxy)butanoic acid
SMILESCc1cccc(C(CCOC(F)(F)F)C(=O)O)c1
InChIInChI=1S/C12H13F3O3/c1-8-3-2-4-9(7-8)10(11(16)17)5-6-18-12(13,14)15/h2-4,7,10H,5-6H2,1H3,(H,16,17)
InChIKeyPVGOMJNVZANTIF-UHFFFAOYSA-N
XLogP3.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid
CID 79437094
2-(3-methylphenyl)-4-phenylbutanoic acid
CID 79436887
5,5-dimethyl-2-(3-methylphenyl)hexanoic acid
CID 79437191
4-ethylsulfonyl-2-(3-methylphenyl)butanoic acid
CID 79436746
(2S)-5-amino-2-(3-methylphenyl)-5-oxopentanoic acid
CID 176716064
2-(3-methylphenyl)-4-propan-2-ylsulfonylbutanoic acid
CID 106727832
(2R)-4-methoxy-2-(3-methylphenyl)-4-oxobutanoic acid
CID 159328207
2-(3-methylphenyl)-3-trimethylsilylpropanoic acid
CID 106322983
3-(4-fluorophenoxy)-2-(3-methylphenyl)propanoic acid
CID 117243455
3-(2-fluorophenoxy)-2-(3-methylphenyl)propanoic acid
CID 117243339
7-(2-hydroxyethylsulfanyl)-6,6-dimethyl-2-(3-methylphenyl)heptanoic acid
CID 171076285
methyl 3-methoxy-2-(3-methylphenyl)propanoate
CID 117243517

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-4-(trifluoromethoxy)butanoic acid?
The IUPAC name of 2-(3-methylphenyl)-4-(trifluoromethoxy)butanoic acid (CID 79436322) is 2-(3-methylphenyl)-4-(trifluoromethoxy)butanoic acid.
What is the SMILES notation for 2-(3-methylphenyl)-4-(trifluoromethoxy)butanoic acid?
The canonical SMILES for 2-(3-methylphenyl)-4-(trifluoromethoxy)butanoic acid is Cc1cccc(C(CCOC(F)(F)F)C(=O)O)c1.
What is the InChIKey of 2-(3-methylphenyl)-4-(trifluoromethoxy)butanoic acid?
The InChIKey is PVGOMJNVZANTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-8-3-2-4-9(7-8)10(11(16)17)5-6-18-12(13,14)15/h2-4,7,10H,5-6H2,1H3,(H,16,17).
What are the key properties of 2-(3-methylphenyl)-4-(trifluoromethoxy)butanoic acid?
2-(3-methylphenyl)-4-(trifluoromethoxy)butanoic acid has a molecular weight of 262.23 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-4-(trifluoromethoxy)butanoic acid is sourced from PubChem (CID 79436322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).