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

C13H14F4O3 — CID 83042561

IUPAC2-[[4-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]pentanoic acid
SMILESCCCC(C(=O)O)C(O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C13H14F4O3/c1-2-3-9(12(19)20)11(18)8-5-4-7(14)6-10(8)13(15,16)17/h4-6,9,11,18H,2-3H2,1H3,(H,19,20)
InChIKeyLSGSYCACHLNYEU-UHFFFAOYSA-N
MW294.24 g/mol
LogP3.38
Rot. Bonds5

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

2-[[4-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]pentanoic acid (PubChem CID 83042561) has the molecular formula C13H14F4O3 and a molecular weight of 294.24 g/mol. Its IUPAC name is 2-[[4-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]pentanoic acid.

Molecular Properties

Compound Name2-[[4-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]pentanoic acid
PubChem CID83042561
Molecular FormulaC13H14F4O3
Molecular Weight294.24 g/mol
Exact Mass294.09
IUPAC Name2-[[4-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]pentanoic acid
SMILESCCCC(C(=O)O)C(O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C13H14F4O3/c1-2-3-9(12(19)20)11(18)8-5-4-7(14)6-10(8)13(15,16)17/h4-6,9,11,18H,2-3H2,1H3,(H,19,20)
InChIKeyLSGSYCACHLNYEU-UHFFFAOYSA-N
XLogP3.38
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-fluoro-2-(trifluoromethyl)phenyl]pentanoic acid
CID 162153300
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpentan-1-ol
CID 107892736
(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]butan-1-amine
CID 79021125
ethyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanoate
CID 83043681
ethyl 2-[(2-bromo-4-fluorophenyl)-hydroxymethyl]pentanoate
CID 114060845
3-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 117116266
2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]butanoic acid
CID 62398019
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-propylpentan-1-one
CID 146008841
2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]pentanoic acid
CID 83042460
3-bromo-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171860504
3-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol
CID 170828543
1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820398

Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]pentanoic acid?
The IUPAC name of 2-[[4-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]pentanoic acid (CID 83042561) is 2-[[4-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]pentanoic acid.
What is the SMILES notation for 2-[[4-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]pentanoic acid?
The canonical SMILES for 2-[[4-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]pentanoic acid is CCCC(C(=O)O)C(O)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 2-[[4-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]pentanoic acid?
The InChIKey is LSGSYCACHLNYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4O3/c1-2-3-9(12(19)20)11(18)8-5-4-7(14)6-10(8)13(15,16)17/h4-6,9,11,18H,2-3H2,1H3,(H,19,20).
What are the key properties of 2-[[4-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]pentanoic acid?
2-[[4-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]pentanoic acid has a molecular weight of 294.24 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]pentanoic acid is sourced from PubChem (CID 83042561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).