4-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylbutanenitrile

C14H18FNO2 — CID 79005064

IUPAC4-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylbutanenitrile
SMILESC[C@H](O)c1ccc(F)cc1OCCC(C)(C)C#N
InChIInChI=1S/C14H18FNO2/c1-10(17)12-5-4-11(15)8-13(12)18-7-6-14(2,3)9-16/h4-5,8,10,17H,6-7H2,1-3H3/t10-/m0/s1
InChIKeyUZGSNOIRCLEKNG-JTQLQIEISA-N
MW251.30 g/mol
LogP3.20
Rot. Bonds5

About 4-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylbutanenitrile

4-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylbutanenitrile (PubChem CID 79005064) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 4-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylbutanenitrile
PubChem CID79005064
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name4-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylbutanenitrile
SMILESC[C@H](O)c1ccc(F)cc1OCCC(C)(C)C#N
InChIInChI=1S/C14H18FNO2/c1-10(17)12-5-4-11(15)8-13(12)18-7-6-14(2,3)9-16/h4-5,8,10,17H,6-7H2,1-3H3/t10-/m0/s1
InChIKeyUZGSNOIRCLEKNG-JTQLQIEISA-N
XLogP3.20
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylbutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[5-fluoro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65255879
4-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2,2-dimethylbutanenitrile
CID 65247062
1-[4-fluoro-2-(3,3,3-trifluoropropoxy)phenyl]ethanol
CID 64566512
6-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-2,2-dimethylhexanenitrile
CID 106712976
6-[2-(1-hydroxyethyl)-5-methylphenoxy]-2,2-dimethylhexanenitrile
CID 106712974
(1R)-1-[4-fluoro-2-(2-methoxyethoxy)phenyl]ethanol
CID 63366326
4-(2-bromo-4-fluorophenoxy)-2,2-dimethylbutanenitrile
CID 65253440
(1S)-1-(4-fluoro-2-pentoxyphenyl)ethanol
CID 78932382
(1S)-1-[4-fluoro-2-(2-propan-2-yloxyethoxy)phenyl]ethanol
CID 63366184
(1S)-1-(4-fluoro-2-pent-3-ynoxyphenyl)ethanol
CID 104808272
4-(2-acetyl-4-fluorophenoxy)-2,2-dimethylbutanenitrile
CID 79035303
(1R)-1-[2-[2-(dimethylamino)ethoxy]-4-fluorophenyl]ethanol
CID 63366014

Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylbutanenitrile (CID 79005064) is 4-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylbutanenitrile is C[C@H](O)c1ccc(F)cc1OCCC(C)(C)C#N.
What is the InChIKey of 4-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylbutanenitrile?
The InChIKey is UZGSNOIRCLEKNG-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18FNO2/c1-10(17)12-5-4-11(15)8-13(12)18-7-6-14(2,3)9-16/h4-5,8,10,17H,6-7H2,1-3H3/t10-/m0/s1.
What are the key properties of 4-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylbutanenitrile?
4-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylbutanenitrile has a molecular weight of 251.30 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 79005064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).