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

C13H14FNO — CID 114349714

IUPAC3-[(4-fluoro-2-methylphenyl)methyl]oxolane-3-carbonitrile
SMILESCc1cc(F)ccc1CC1(C#N)CCOC1
InChIInChI=1S/C13H14FNO/c1-10-6-12(14)3-2-11(10)7-13(8-15)4-5-16-9-13/h2-3,6H,4-5,7,9H2,1H3
InChIKeyPUJYZHYEQMNWSY-UHFFFAOYSA-N
MW219.26 g/mol
LogP2.61
Rot. Bonds2

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

3-[(4-fluoro-2-methylphenyl)methyl]oxolane-3-carbonitrile (PubChem CID 114349714) has the molecular formula C13H14FNO and a molecular weight of 219.26 g/mol. Its IUPAC name is 3-[(4-fluoro-2-methylphenyl)methyl]oxolane-3-carbonitrile.

Molecular Properties

Compound Name3-[(4-fluoro-2-methylphenyl)methyl]oxolane-3-carbonitrile
PubChem CID114349714
Molecular FormulaC13H14FNO
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Name3-[(4-fluoro-2-methylphenyl)methyl]oxolane-3-carbonitrile
SMILESCc1cc(F)ccc1CC1(C#N)CCOC1
InChIInChI=1S/C13H14FNO/c1-10-6-12(14)3-2-11(10)7-13(8-15)4-5-16-9-13/h2-3,6H,4-5,7,9H2,1H3
InChIKeyPUJYZHYEQMNWSY-UHFFFAOYSA-N
XLogP2.61
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[(4-fluoro-2-methylphenyl)methyl]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

4-[(2,4-difluorophenyl)methyl]oxane-4-carbonitrile
CID 65395002
3-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]cyclohexane-1-carbonitrile
CID 114349722
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]oxolane-3-carbonitrile
CID 66362848
4-[(5-fluoro-2-nitrophenyl)methyl]oxane-4-carbonitrile
CID 65393754
3-[(5-fluoro-2-methylphenyl)-hydroxymethyl]oxolane-3-carbonitrile
CID 114075797
1-[(2,4-difluorophenyl)methyl]cyclopentane-1-carbonitrile
CID 65376601
N-[[3-[(4-fluoro-2-methylphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyethanamine
CID 114348893
3-[[(4-fluoro-2-methylphenyl)methylamino]methyl]oxolan-3-ol
CID 113337855
3-(4-fluoro-2-methylphenyl)-2,2-dimethylpropanenitrile
CID 114349707
3-[(6-methyl-1,3-benzodioxol-5-yl)methyl]oxetane-3-carbonitrile
CID 116930037
3-[(1-methylpyrazol-3-yl)methyl]oxolane-3-carbonitrile
CID 82870785
4-[(2,4,6-trimethylphenyl)methyl]oxane-4-carbonitrile
CID 65395205

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-2-methylphenyl)methyl]oxolane-3-carbonitrile?
The IUPAC name of 3-[(4-fluoro-2-methylphenyl)methyl]oxolane-3-carbonitrile (CID 114349714) is 3-[(4-fluoro-2-methylphenyl)methyl]oxolane-3-carbonitrile.
What is the SMILES notation for 3-[(4-fluoro-2-methylphenyl)methyl]oxolane-3-carbonitrile?
The canonical SMILES for 3-[(4-fluoro-2-methylphenyl)methyl]oxolane-3-carbonitrile is Cc1cc(F)ccc1CC1(C#N)CCOC1.
What is the InChIKey of 3-[(4-fluoro-2-methylphenyl)methyl]oxolane-3-carbonitrile?
The InChIKey is PUJYZHYEQMNWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO/c1-10-6-12(14)3-2-11(10)7-13(8-15)4-5-16-9-13/h2-3,6H,4-5,7,9H2,1H3.
What are the key properties of 3-[(4-fluoro-2-methylphenyl)methyl]oxolane-3-carbonitrile?
3-[(4-fluoro-2-methylphenyl)methyl]oxolane-3-carbonitrile has a molecular weight of 219.26 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-2-methylphenyl)methyl]oxolane-3-carbonitrile is sourced from PubChem (CID 114349714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).