2-fluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile

C12H15FN2O — CID 115367259

IUPAC2-fluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile
SMILESCOCC(C)N(C)c1ccc(C#N)c(F)c1
InChIInChI=1S/C12H15FN2O/c1-9(8-16-3)15(2)11-5-4-10(7-14)12(13)6-11/h4-6,9H,8H2,1-3H3
InChIKeyQOZZPVGIGQYZEQ-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.17
Rot. Bonds4

About 2-fluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile

2-fluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile (PubChem CID 115367259) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 2-fluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile
PubChem CID115367259
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name2-fluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile
SMILESCOCC(C)N(C)c1ccc(C#N)c(F)c1
InChIInChI=1S/C12H15FN2O/c1-9(8-16-3)15(2)11-5-4-10(7-14)12(13)6-11/h4-6,9H,8H2,1-3H3
InChIKeyQOZZPVGIGQYZEQ-UHFFFAOYSA-N
XLogP2.17
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-fluoro-4-[1-methoxypropan-2-yl(methyl)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

Related Compounds

2-fluoro-4-[1-hydroxypropan-2-yl(methyl)amino]benzonitrile
CID 104551917
2,3-difluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile
CID 107933486
4-[bis(2-ethoxyethyl)amino]-2-fluorobenzonitrile
CID 82966288
4-fluoro-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzonitrile
CID 103760660
4-(dipropylamino)-2-fluorobenzonitrile
CID 115366969
2-fluoro-4-(4-fluoro-N-methylanilino)benzonitrile
CID 113295659
2-chloro-4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzonitrile
CID 62946990
2-(4-cyano-N-ethyl-3-fluoroanilino)-N-propan-2-ylacetamide
CID 115367320
4-chloro-2-[ethyl(1-methoxypropan-2-yl)amino]benzonitrile
CID 63092721
ethyl 2-[4-cyano-3-fluoro-N-(2-methoxyethyl)anilino]acetate
CID 115367316
2-(1-hydroxyethyl)-5-[1-methoxypropan-2-yl(methyl)amino]phenol
CID 79604011
2-fluoro-4-(methoxymethyl)benzonitrile
CID 117276304

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile?
The IUPAC name of 2-fluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile (CID 115367259) is 2-fluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile?
The canonical SMILES for 2-fluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile is COCC(C)N(C)c1ccc(C#N)c(F)c1.
What is the InChIKey of 2-fluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile?
The InChIKey is QOZZPVGIGQYZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O/c1-9(8-16-3)15(2)11-5-4-10(7-14)12(13)6-11/h4-6,9H,8H2,1-3H3.
What are the key properties of 2-fluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile?
2-fluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile has a molecular weight of 222.26 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile is sourced from PubChem (CID 115367259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).