4-(4-cyanophenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid

C14H14F3NO3 — CID 18551156

IUPAC4-(4-cyanophenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid
SMILESCC(C)(CC(O)(C(=O)O)C(F)(F)F)c1ccc(C#N)cc1
InChIInChI=1S/C14H14F3NO3/c1-12(2,10-5-3-9(7-18)4-6-10)8-13(21,11(19)20)14(15,16)17/h3-6,21H,8H2,1-2H3,(H,19,20)
InChIKeyXKSXGXJPJOJLHX-UHFFFAOYSA-N
MW301.26 g/mol
LogP2.60
Rot. Bonds4

About 4-(4-cyanophenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid

4-(4-cyanophenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid (PubChem CID 18551156) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid.

Molecular Properties

Compound Name4-(4-cyanophenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid
PubChem CID18551156
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name4-(4-cyanophenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid
SMILESCC(C)(CC(O)(C(=O)O)C(F)(F)F)c1ccc(C#N)cc1
InChIInChI=1S/C14H14F3NO3/c1-12(2,10-5-3-9(7-18)4-6-10)8-13(21,11(19)20)14(15,16)17/h3-6,21H,8H2,1-2H3,(H,19,20)
InChIKeyXKSXGXJPJOJLHX-UHFFFAOYSA-N
XLogP2.60
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-cyanophenyl)-3-methylbutanoic acid
CID 71620536
2-(4-cyanophenyl)-2-hydroxypropanoic acid
CID 11513906
4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonan-2-yl)benzonitrile
CID 156764613
4-(2-methylbutan-2-yl)benzonitrile
CID 20726493
4-(1,1-difluoroethyl)benzonitrile
CID 67181521
4-(4-cyano-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanamide
CID 141062160
4-amino-2-(4-cyanophenyl)-2-methylbutanoic acid
CID 117049839
4-(4-cyanophenyl)-2-hydroxy-2-methylbutanoic acid
CID 126728507
2-(4-cyanophenyl)-2-methyl-3-phenylpropanoic acid
CID 117048107
2-(4-cyanophenyl)-2-methylpropanoyl chloride
CID 117047662
4-(2-methyl-3-oxobutan-2-yl)benzonitrile
CID 53344188
4-[2,5-dimethyl-5-(4-methylphenyl)hexan-2-yl]benzonitrile
CID 167273285

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid?
The IUPAC name of 4-(4-cyanophenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid (CID 18551156) is 4-(4-cyanophenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid.
What is the SMILES notation for 4-(4-cyanophenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid?
The canonical SMILES for 4-(4-cyanophenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid is CC(C)(CC(O)(C(=O)O)C(F)(F)F)c1ccc(C#N)cc1.
What is the InChIKey of 4-(4-cyanophenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid?
The InChIKey is XKSXGXJPJOJLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-12(2,10-5-3-9(7-18)4-6-10)8-13(21,11(19)20)14(15,16)17/h3-6,21H,8H2,1-2H3,(H,19,20).
What are the key properties of 4-(4-cyanophenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid?
4-(4-cyanophenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid has a molecular weight of 301.26 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid is sourced from PubChem (CID 18551156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).