4-[2-methyl-4-(trifluoromethyl)phenyl]-5-oxoheptanoic acid

C15H17F3O3 — CID 134279069

IUPAC4-[2-methyl-4-(trifluoromethyl)phenyl]-5-oxoheptanoic acid
SMILESCCC(=O)C(CCC(=O)O)c1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C15H17F3O3/c1-3-13(19)12(6-7-14(20)21)11-5-4-10(8-9(11)2)15(16,17)18/h4-5,8,12H,3,6-7H2,1-2H3,(H,20,21)
InChIKeyAHPHHEOAASNSJT-UHFFFAOYSA-N
MW302.29 g/mol
LogP3.94
Rot. Bonds6

About 4-[2-methyl-4-(trifluoromethyl)phenyl]-5-oxoheptanoic acid

4-[2-methyl-4-(trifluoromethyl)phenyl]-5-oxoheptanoic acid (PubChem CID 134279069) has the molecular formula C15H17F3O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is 4-[2-methyl-4-(trifluoromethyl)phenyl]-5-oxoheptanoic acid.

Molecular Properties

Compound Name4-[2-methyl-4-(trifluoromethyl)phenyl]-5-oxoheptanoic acid
PubChem CID134279069
Molecular FormulaC15H17F3O3
Molecular Weight302.29 g/mol
Exact Mass302.11
IUPAC Name4-[2-methyl-4-(trifluoromethyl)phenyl]-5-oxoheptanoic acid
SMILESCCC(=O)C(CCC(=O)O)c1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C15H17F3O3/c1-3-13(19)12(6-7-14(20)21)11-5-4-10(8-9(11)2)15(16,17)18/h4-5,8,12H,3,6-7H2,1-2H3,(H,20,21)
InChIKeyAHPHHEOAASNSJT-UHFFFAOYSA-N
XLogP3.94
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 83952854
2-[2-bromo-4-(trifluoromethyl)phenyl]pentanoic acid
CID 113428070
1-(1-chloropropyl)-2-methyl-4-(trifluoromethyl)benzene
CID 130480328
N-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl]acetamide
CID 171883561
S-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl] ethanethioate
CID 171876396
[2-methyl-4-(trifluoromethyl)phenyl]-phenylmethanol
CID 102751287
1-[2-methyl-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874604
(1R)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine
CID 129373327
3-[2-methoxy-4-(trifluoromethyl)phenyl]hexanoic acid
CID 83949778
2-hydroxy-1-[2-methyl-4-(trifluoromethyl)phenyl]pentan-1-one
CID 103454075
3-[methyl-[2-methyl-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 120782419
2-[2-amino-5-(trifluoromethyl)phenyl]hexanoic acid
CID 106987905

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-4-(trifluoromethyl)phenyl]-5-oxoheptanoic acid?
The IUPAC name of 4-[2-methyl-4-(trifluoromethyl)phenyl]-5-oxoheptanoic acid (CID 134279069) is 4-[2-methyl-4-(trifluoromethyl)phenyl]-5-oxoheptanoic acid.
What is the SMILES notation for 4-[2-methyl-4-(trifluoromethyl)phenyl]-5-oxoheptanoic acid?
The canonical SMILES for 4-[2-methyl-4-(trifluoromethyl)phenyl]-5-oxoheptanoic acid is CCC(=O)C(CCC(=O)O)c1ccc(C(F)(F)F)cc1C.
What is the InChIKey of 4-[2-methyl-4-(trifluoromethyl)phenyl]-5-oxoheptanoic acid?
The InChIKey is AHPHHEOAASNSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O3/c1-3-13(19)12(6-7-14(20)21)11-5-4-10(8-9(11)2)15(16,17)18/h4-5,8,12H,3,6-7H2,1-2H3,(H,20,21).
What are the key properties of 4-[2-methyl-4-(trifluoromethyl)phenyl]-5-oxoheptanoic acid?
4-[2-methyl-4-(trifluoromethyl)phenyl]-5-oxoheptanoic acid has a molecular weight of 302.29 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-4-(trifluoromethyl)phenyl]-5-oxoheptanoic acid is sourced from PubChem (CID 134279069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).