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

C14H17FN2O — CID 107880462

IUPAC2-fluoro-5-[[(4-methyloxan-4-yl)amino]methyl]benzonitrile
SMILESCC1(NCc2ccc(F)c(C#N)c2)CCOCC1
InChIInChI=1S/C14H17FN2O/c1-14(4-6-18-7-5-14)17-10-11-2-3-13(15)12(8-11)9-16/h2-3,8,17H,4-7,10H2,1H3
InChIKeyXCFBZNROBQRBAS-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.36
Rot. Bonds3

About 2-fluoro-5-[[(4-methyloxan-4-yl)amino]methyl]benzonitrile

2-fluoro-5-[[(4-methyloxan-4-yl)amino]methyl]benzonitrile (PubChem CID 107880462) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-fluoro-5-[[(4-methyloxan-4-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[(4-methyloxan-4-yl)amino]methyl]benzonitrile
PubChem CID107880462
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name2-fluoro-5-[[(4-methyloxan-4-yl)amino]methyl]benzonitrile
SMILESCC1(NCc2ccc(F)c(C#N)c2)CCOCC1
InChIInChI=1S/C14H17FN2O/c1-14(4-6-18-7-5-14)17-10-11-2-3-13(15)12(8-11)9-16/h2-3,8,17H,4-7,10H2,1H3
InChIKeyXCFBZNROBQRBAS-UHFFFAOYSA-N
XLogP2.36
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-fluoro-5-[[(4-methyloxan-4-yl)amino]methyl]benzonitrile 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

2-fluoro-5-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]benzonitrile
CID 103758507
5-[[(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)amino]methyl]-2-fluorobenzonitrile
CID 122140204
N-[[4-(dimethylamino)phenyl]methyl]-4-methyloxan-4-amine
CID 113321797
5-[(2,2-dimethylhydrazinyl)methyl]-2-fluorobenzonitrile
CID 107880389
N-[(3,4-difluorophenyl)methyl]-3-methyloxan-3-amine
CID 113348018
N-[(2,6-difluorophenyl)methyl]-4-methyloxan-4-amine
CID 113491017
N-[(3-bromo-4-fluorophenyl)methyl]-1-methylcyclobutan-1-amine
CID 115765892
4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]oxan-4-amine
CID 115758041
N-[(3-chloro-4-methoxyphenyl)methyl]-4-methyloxan-4-amine
CID 113321768
N-[(4-bromo-3-fluorophenyl)methyl]-1-methylcyclopropan-1-amine
CID 115702499
N-[(3-cyano-4-fluorophenyl)methyl]formamide
CID 87090895
4-methyl-N-[(4-phenylphenyl)methyl]oxan-4-amine
CID 115758046

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[(4-methyloxan-4-yl)amino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[(4-methyloxan-4-yl)amino]methyl]benzonitrile (CID 107880462) is 2-fluoro-5-[[(4-methyloxan-4-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[(4-methyloxan-4-yl)amino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[(4-methyloxan-4-yl)amino]methyl]benzonitrile is CC1(NCc2ccc(F)c(C#N)c2)CCOCC1.
What is the InChIKey of 2-fluoro-5-[[(4-methyloxan-4-yl)amino]methyl]benzonitrile?
The InChIKey is XCFBZNROBQRBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-14(4-6-18-7-5-14)17-10-11-2-3-13(15)12(8-11)9-16/h2-3,8,17H,4-7,10H2,1H3.
What are the key properties of 2-fluoro-5-[[(4-methyloxan-4-yl)amino]methyl]benzonitrile?
2-fluoro-5-[[(4-methyloxan-4-yl)amino]methyl]benzonitrile has a molecular weight of 248.30 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[(4-methyloxan-4-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 107880462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).