3-fluoro-4-methyl-5-[(3-methyloxan-4-yl)amino]benzonitrile

C14H17FN2O — CID 114240474

IUPAC3-fluoro-4-methyl-5-[(3-methyloxan-4-yl)amino]benzonitrile
SMILESCc1c(F)cc(C#N)cc1NC1CCOCC1C
InChIInChI=1S/C14H17FN2O/c1-9-8-18-4-3-13(9)17-14-6-11(7-16)5-12(15)10(14)2/h5-6,9,13,17H,3-4,8H2,1-2H3
InChIKeyUARXFXGVHKJGPL-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.84
Rot. Bonds2

About 3-fluoro-4-methyl-5-[(3-methyloxan-4-yl)amino]benzonitrile

3-fluoro-4-methyl-5-[(3-methyloxan-4-yl)amino]benzonitrile (PubChem CID 114240474) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 3-fluoro-4-methyl-5-[(3-methyloxan-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-methyl-5-[(3-methyloxan-4-yl)amino]benzonitrile
PubChem CID114240474
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name3-fluoro-4-methyl-5-[(3-methyloxan-4-yl)amino]benzonitrile
SMILESCc1c(F)cc(C#N)cc1NC1CCOCC1C
InChIInChI=1S/C14H17FN2O/c1-9-8-18-4-3-13(9)17-14-6-11(7-16)5-12(15)10(14)2/h5-6,9,13,17H,3-4,8H2,1-2H3
InChIKeyUARXFXGVHKJGPL-UHFFFAOYSA-N
XLogP2.84
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-fluoro-4-methyl-5-[(3-methyloxan-4-yl)amino]benzonitrile 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 3-fluoro-4-methyl-5-[(3-methyloxan-4-yl)amino]benzonitrile?
The IUPAC name of 3-fluoro-4-methyl-5-[(3-methyloxan-4-yl)amino]benzonitrile (CID 114240474) is 3-fluoro-4-methyl-5-[(3-methyloxan-4-yl)amino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-methyl-5-[(3-methyloxan-4-yl)amino]benzonitrile?
The canonical SMILES for 3-fluoro-4-methyl-5-[(3-methyloxan-4-yl)amino]benzonitrile is Cc1c(F)cc(C#N)cc1NC1CCOCC1C.
What is the InChIKey of 3-fluoro-4-methyl-5-[(3-methyloxan-4-yl)amino]benzonitrile?
The InChIKey is UARXFXGVHKJGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-9-8-18-4-3-13(9)17-14-6-11(7-16)5-12(15)10(14)2/h5-6,9,13,17H,3-4,8H2,1-2H3.
What are the key properties of 3-fluoro-4-methyl-5-[(3-methyloxan-4-yl)amino]benzonitrile?
3-fluoro-4-methyl-5-[(3-methyloxan-4-yl)amino]benzonitrile has a molecular weight of 248.30 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-5-[(3-methyloxan-4-yl)amino]benzonitrile is sourced from PubChem (CID 114240474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).