3-[(4-fluoro-2-methylphenyl)-hydroxymethyl]oxolane-3-carbonitrile

C13H14FNO2 — CID 79132006

IUPAC3-[(4-fluoro-2-methylphenyl)-hydroxymethyl]oxolane-3-carbonitrile
SMILESCc1cc(F)ccc1C(O)C1(C#N)CCOC1
InChIInChI=1S/C13H14FNO2/c1-9-6-10(14)2-3-11(9)12(16)13(7-15)4-5-17-8-13/h2-3,6,12,16H,4-5,8H2,1H3
InChIKeyLUSAIYLBMKFOCW-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.10
Rot. Bonds2

About 3-[(4-fluoro-2-methylphenyl)-hydroxymethyl]oxolane-3-carbonitrile

3-[(4-fluoro-2-methylphenyl)-hydroxymethyl]oxolane-3-carbonitrile (PubChem CID 79132006) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is 3-[(4-fluoro-2-methylphenyl)-hydroxymethyl]oxolane-3-carbonitrile.

Molecular Properties

Compound Name3-[(4-fluoro-2-methylphenyl)-hydroxymethyl]oxolane-3-carbonitrile
PubChem CID79132006
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name3-[(4-fluoro-2-methylphenyl)-hydroxymethyl]oxolane-3-carbonitrile
SMILESCc1cc(F)ccc1C(O)C1(C#N)CCOC1
InChIInChI=1S/C13H14FNO2/c1-9-6-10(14)2-3-11(9)12(16)13(7-15)4-5-17-8-13/h2-3,6,12,16H,4-5,8H2,1H3
InChIKeyLUSAIYLBMKFOCW-UHFFFAOYSA-N
XLogP2.10
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(4-fluoro-2-methylphenyl)-hydroxymethyl]oxolane-3-carbonitrile 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

3-(4-Fluorophenyl)-3-hydroxypropanenitrile
CID 15063214
2-(4-Tert-butylphenyl)-2-hydroxyacetonitrile
CID 43436620
3-Fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695
(S)-3-(4-Fluorophenyl)-3-hydroxypropanenitrile
CID 93690199
4-[(4-Fluorophenyl)hydroxymethyl]-3-(hydroxymethyl)benzenecarbonitrile
CID 9921362
(3R)-3-(4-fluorophenyl)-3-hydroxypropanenitrile
CID 45090351
2-(1,3-Dioxolan-2-ylmethyl)-3-(4-fluorophenyl)-3-hydroxypropanenitrile
CID 146168538
beta-Hydroxy-alpha,alpha-dimethylbenzenepropanenitrile
CID 2827489
2-Hydroxy-2-(2-methylphenyl)acetonitrile
CID 12717590
2-Fluoro-4-(1-hydroxyethyl)benzonitrile
CID 11084231
3-(2-Fluorophenyl)-3-hydroxypropanenitrile
CID 13616591
3-(6-Fluoro-1-hydroxy-2-methyl-1,3-dihydroinden-2-yl)propanenitrile
CID 59542272

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-2-methylphenyl)-hydroxymethyl]oxolane-3-carbonitrile?
The IUPAC name of 3-[(4-fluoro-2-methylphenyl)-hydroxymethyl]oxolane-3-carbonitrile (CID 79132006) is 3-[(4-fluoro-2-methylphenyl)-hydroxymethyl]oxolane-3-carbonitrile.
What is the SMILES notation for 3-[(4-fluoro-2-methylphenyl)-hydroxymethyl]oxolane-3-carbonitrile?
The canonical SMILES for 3-[(4-fluoro-2-methylphenyl)-hydroxymethyl]oxolane-3-carbonitrile is Cc1cc(F)ccc1C(O)C1(C#N)CCOC1.
What is the InChIKey of 3-[(4-fluoro-2-methylphenyl)-hydroxymethyl]oxolane-3-carbonitrile?
The InChIKey is LUSAIYLBMKFOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2/c1-9-6-10(14)2-3-11(9)12(16)13(7-15)4-5-17-8-13/h2-3,6,12,16H,4-5,8H2,1H3.
What are the key properties of 3-[(4-fluoro-2-methylphenyl)-hydroxymethyl]oxolane-3-carbonitrile?
3-[(4-fluoro-2-methylphenyl)-hydroxymethyl]oxolane-3-carbonitrile has a molecular weight of 235.26 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-2-methylphenyl)-hydroxymethyl]oxolane-3-carbonitrile is sourced from PubChem (CID 79132006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).