2-bromo-3-fluoro-4-[methyl(oxan-2-ylmethyl)amino]benzonitrile

C14H16BrFN2O — CID 107533332

IUPAC2-bromo-3-fluoro-4-[methyl(oxan-2-ylmethyl)amino]benzonitrile
SMILESCN(CC1CCCCO1)c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C14H16BrFN2O/c1-18(9-11-4-2-3-7-19-11)12-6-5-10(8-17)13(15)14(12)16/h5-6,11H,2-4,7,9H2,1H3
InChIKeyHLOWTFGSEUMHRZ-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.47
Rot. Bonds3

About 2-bromo-3-fluoro-4-[methyl(oxan-2-ylmethyl)amino]benzonitrile

2-bromo-3-fluoro-4-[methyl(oxan-2-ylmethyl)amino]benzonitrile (PubChem CID 107533332) has the molecular formula C14H16BrFN2O and a molecular weight of 327.20 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[methyl(oxan-2-ylmethyl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[methyl(oxan-2-ylmethyl)amino]benzonitrile
PubChem CID107533332
Molecular FormulaC14H16BrFN2O
Molecular Weight327.20 g/mol
Exact Mass326.04
IUPAC Name2-bromo-3-fluoro-4-[methyl(oxan-2-ylmethyl)amino]benzonitrile
SMILESCN(CC1CCCCO1)c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C14H16BrFN2O/c1-18(9-11-4-2-3-7-19-11)12-6-5-10(8-17)13(15)14(12)16/h5-6,11H,2-4,7,9H2,1H3
InChIKeyHLOWTFGSEUMHRZ-UHFFFAOYSA-N
XLogP3.47
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-bromo-3-fluoro-4-[methyl(oxan-2-ylmethyl)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

4-bromo-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile
CID 114901540
5-amino-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile
CID 61431148
2-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]benzonitrile
CID 113295571
3-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]benzonitrile
CID 61435760
2-bromo-3-fluoro-4-(oxolan-2-ylmethylamino)benzonitrile
CID 107533130
2-bromo-3-fluoro-4-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 107533663
2-(1-aminoethyl)-4-bromo-N-methyl-N-(oxan-2-ylmethyl)aniline
CID 82971512
3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]benzene-1,2-dicarbonitrile
CID 124889480
1-N-methyl-1-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 61431772
2-[methyl(oxan-2-ylmethyl)amino]pyridine-3-carbonitrile
CID 61222214
2-bromo-4-[2-cyanopropyl(methyl)amino]-3-fluorobenzonitrile
CID 107532959
4-[3-aminopropyl(methyl)amino]-2-bromo-3-fluorobenzonitrile
CID 107537764

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[methyl(oxan-2-ylmethyl)amino]benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-[methyl(oxan-2-ylmethyl)amino]benzonitrile (CID 107533332) is 2-bromo-3-fluoro-4-[methyl(oxan-2-ylmethyl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-[methyl(oxan-2-ylmethyl)amino]benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-[methyl(oxan-2-ylmethyl)amino]benzonitrile is CN(CC1CCCCO1)c1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-[methyl(oxan-2-ylmethyl)amino]benzonitrile?
The InChIKey is HLOWTFGSEUMHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O/c1-18(9-11-4-2-3-7-19-11)12-6-5-10(8-17)13(15)14(12)16/h5-6,11H,2-4,7,9H2,1H3.
What are the key properties of 2-bromo-3-fluoro-4-[methyl(oxan-2-ylmethyl)amino]benzonitrile?
2-bromo-3-fluoro-4-[methyl(oxan-2-ylmethyl)amino]benzonitrile has a molecular weight of 327.20 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[methyl(oxan-2-ylmethyl)amino]benzonitrile is sourced from PubChem (CID 107533332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).