4-cyano-4-(4-fluorophenyl)-5-methylhexanoic acid

C14H16FNO2 — CID 18759266

IUPAC4-cyano-4-(4-fluorophenyl)-5-methylhexanoic acid
SMILESCC(C)C(C#N)(CCC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C14H16FNO2/c1-10(2)14(9-16,8-7-13(17)18)11-3-5-12(15)6-4-11/h3-6,10H,7-8H2,1-2H3,(H,17,18)
InChIKeyJOHPTEKXPFEESZ-UHFFFAOYSA-N
MW249.28 g/mol
LogP3.11
Rot. Bonds5

About 4-cyano-4-(4-fluorophenyl)-5-methylhexanoic acid

4-cyano-4-(4-fluorophenyl)-5-methylhexanoic acid (PubChem CID 18759266) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is 4-cyano-4-(4-fluorophenyl)-5-methylhexanoic acid.

Molecular Properties

Compound Name4-cyano-4-(4-fluorophenyl)-5-methylhexanoic acid
PubChem CID18759266
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Name4-cyano-4-(4-fluorophenyl)-5-methylhexanoic acid
SMILESCC(C)C(C#N)(CCC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C14H16FNO2/c1-10(2)14(9-16,8-7-13(17)18)11-3-5-12(15)6-4-11/h3-6,10H,7-8H2,1-2H3,(H,17,18)
InChIKeyJOHPTEKXPFEESZ-UHFFFAOYSA-N
XLogP3.11
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-4-cyano-5-methyl-4-thiophen-3-ylhexanoic acid
CID 20800700
(2R,5R)-5,6-dihydroxy-2-phenyl-2-propan-2-ylhexanenitrile
CID 10800518
2-[4-(4-cyano-5-methyl-4-phenylhexyl)piperazin-1-yl]ethyl (4-fluorophenyl)sulfanylformate
CID 22718374
3-(4-fluorophenyl)-3-hydroxy-4-methylpentanoic acid
CID 52983755
(3-cyano-4-methyl-3-phenylpentyl)boronic acid
CID 154145490
5-amino-2-phenyl-2-propan-2-ylpentanenitrile
CID 22443873
4-(4-aminophenyl)-4-cyanohexanoic acid
CID 22921469
2-(4-tert-butylphenyl)-2-[2-(dimethylamino)ethyl]-3-methylbutanenitrile
CID 26908
(2R)-5-bromo-2-phenyl-2-propan-2-ylpentanenitrile
CID 129363501
5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile;hydrochloride
CID 22718242
5-[benzyl(methyl)amino]-2-(4-bromophenyl)-2-propan-2-ylpentanenitrile
CID 21181634
2-(4-fluorophenyl)-2-hydroxypropanenitrile
CID 57349674

Frequently Asked Questions

What is the IUPAC name of 4-cyano-4-(4-fluorophenyl)-5-methylhexanoic acid?
The IUPAC name of 4-cyano-4-(4-fluorophenyl)-5-methylhexanoic acid (CID 18759266) is 4-cyano-4-(4-fluorophenyl)-5-methylhexanoic acid.
What is the SMILES notation for 4-cyano-4-(4-fluorophenyl)-5-methylhexanoic acid?
The canonical SMILES for 4-cyano-4-(4-fluorophenyl)-5-methylhexanoic acid is CC(C)C(C#N)(CCC(=O)O)c1ccc(F)cc1.
What is the InChIKey of 4-cyano-4-(4-fluorophenyl)-5-methylhexanoic acid?
The InChIKey is JOHPTEKXPFEESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-10(2)14(9-16,8-7-13(17)18)11-3-5-12(15)6-4-11/h3-6,10H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 4-cyano-4-(4-fluorophenyl)-5-methylhexanoic acid?
4-cyano-4-(4-fluorophenyl)-5-methylhexanoic acid has a molecular weight of 249.28 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-(4-fluorophenyl)-5-methylhexanoic acid is sourced from PubChem (CID 18759266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).