2-[4-(trifluoromethyl)phenyl]pentanoic acid

C12H13F3O2 — CID 68887185

IUPAC2-[4-(trifluoromethyl)phenyl]pentanoic acid
SMILESCCCC(C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O2/c1-2-3-10(11(16)17)8-4-6-9(7-5-8)12(13,14)15/h4-7,10H,2-3H2,1H3,(H,16,17)
InChIKeyVXBKTGFCQIYCLC-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.67
Rot. Bonds4

About 2-[4-(trifluoromethyl)phenyl]pentanoic acid

2-[4-(trifluoromethyl)phenyl]pentanoic acid (PubChem CID 68887185) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]pentanoic acid
PubChem CID68887185
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name2-[4-(trifluoromethyl)phenyl]pentanoic acid
SMILESCCCC(C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O2/c1-2-3-10(11(16)17)8-4-6-9(7-5-8)12(13,14)15/h4-7,10H,2-3H2,1H3,(H,16,17)
InChIKeyVXBKTGFCQIYCLC-UHFFFAOYSA-N
XLogP3.67
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 ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-4,4,4-trifluoro-2-[4-(trifluoromethyl)phenyl]butanoic acid
CID 125455508
2-[2-bromo-4-(trifluoromethyl)phenyl]pentanoic acid
CID 113428070
3-[4-(trifluoromethyl)phenyl]pentan-2-one
CID 63196921
3-(4-propan-2-ylphenyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 69108842
2-(4-tert-butylphenyl)pentanamide
CID 10728355
1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-1-ol
CID 59729414
2-[4-(diaminomethylideneamino)phenyl]pentanoic acid
CID 68913610
2-[[4-(trifluoromethyl)anilino]methyl]pentanoic acid
CID 65224223
1-(trifluoromethyl)-4-[1-[4-(trifluoromethyl)phenyl]propyl]benzene
CID 89021612
2-(4-tert-butylphenyl)-5-oxohexanoic acid
CID 70455282
2-(4-fluorophenyl)heptanoic acid
CID 79435490
2-methyl-1-[4-(trifluoromethyl)phenyl]pentan-1-one
CID 91801769

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]pentanoic acid?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]pentanoic acid (CID 68887185) is 2-[4-(trifluoromethyl)phenyl]pentanoic acid.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]pentanoic acid?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]pentanoic acid is CCCC(C(=O)O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]pentanoic acid?
The InChIKey is VXBKTGFCQIYCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-2-3-10(11(16)17)8-4-6-9(7-5-8)12(13,14)15/h4-7,10H,2-3H2,1H3,(H,16,17).
What are the key properties of 2-[4-(trifluoromethyl)phenyl]pentanoic acid?
2-[4-(trifluoromethyl)phenyl]pentanoic acid has a molecular weight of 246.23 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]pentanoic acid is sourced from PubChem (CID 68887185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).