2-(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)propanenitrile

C13H14FNO — CID 70851419

IUPAC2-(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)propanenitrile
SMILESCC(C#N)C1(C)CCOc2ccc(F)cc21
InChIInChI=1S/C13H14FNO/c1-9(8-15)13(2)5-6-16-12-4-3-10(14)7-11(12)13/h3-4,7,9H,5-6H2,1-2H3
InChIKeyHENVHKWAAPEVKX-UHFFFAOYSA-N
MW219.26 g/mol
LogP3.03
Rot. Bonds1

About 2-(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)propanenitrile

2-(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)propanenitrile (PubChem CID 70851419) has the molecular formula C13H14FNO and a molecular weight of 219.26 g/mol. Its IUPAC name is 2-(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)propanenitrile.

Molecular Properties

Compound Name2-(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)propanenitrile
PubChem CID70851419
Molecular FormulaC13H14FNO
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Name2-(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)propanenitrile
SMILESCC(C#N)C1(C)CCOc2ccc(F)cc21
InChIInChI=1S/C13H14FNO/c1-9(8-15)13(2)5-6-16-12-4-3-10(14)7-11(12)13/h3-4,7,9H,5-6H2,1-2H3
InChIKeyHENVHKWAAPEVKX-UHFFFAOYSA-N
XLogP3.03
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)propanenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)propanenitrile?
The IUPAC name of 2-(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)propanenitrile (CID 70851419) is 2-(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)propanenitrile.
What is the SMILES notation for 2-(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)propanenitrile?
The canonical SMILES for 2-(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)propanenitrile is CC(C#N)C1(C)CCOc2ccc(F)cc21.
What is the InChIKey of 2-(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)propanenitrile?
The InChIKey is HENVHKWAAPEVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO/c1-9(8-15)13(2)5-6-16-12-4-3-10(14)7-11(12)13/h3-4,7,9H,5-6H2,1-2H3.
What are the key properties of 2-(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)propanenitrile?
2-(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)propanenitrile has a molecular weight of 219.26 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)propanenitrile is sourced from PubChem (CID 70851419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).