2-bromo-3-fluoro-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzonitrile

C12H14BrFN2O — CID 107534032

IUPAC2-bromo-3-fluoro-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzonitrile
SMILESCN(c1ccc(C#N)c(Br)c1F)C(C)(C)CO
InChIInChI=1S/C12H14BrFN2O/c1-12(2,7-17)16(3)9-5-4-8(6-15)10(13)11(9)14/h4-5,17H,7H2,1-3H3
InChIKeyIZYVJSMSJAIWFV-UHFFFAOYSA-N
MW301.16 g/mol
LogP2.67
Rot. Bonds3

About 2-bromo-3-fluoro-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzonitrile

2-bromo-3-fluoro-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzonitrile (PubChem CID 107534032) has the molecular formula C12H14BrFN2O and a molecular weight of 301.16 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzonitrile
PubChem CID107534032
Molecular FormulaC12H14BrFN2O
Molecular Weight301.16 g/mol
Exact Mass300.03
IUPAC Name2-bromo-3-fluoro-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzonitrile
SMILESCN(c1ccc(C#N)c(Br)c1F)C(C)(C)CO
InChIInChI=1S/C12H14BrFN2O/c1-12(2,7-17)16(3)9-5-4-8(6-15)10(13)11(9)14/h4-5,17H,7H2,1-3H3
InChIKeyIZYVJSMSJAIWFV-UHFFFAOYSA-N
XLogP2.67
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.16
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-[2-cyanopropyl(methyl)amino]-3-fluorobenzonitrile
CID 107532959
2-bromo-4-(2-cyano-N-methylanilino)-3-fluorobenzonitrile
CID 107532974
4-[3-aminopropyl(methyl)amino]-2-bromo-3-fluorobenzonitrile
CID 107537764
2-bromo-4-[(4-bromophenyl)methyl-methylamino]-3-fluorobenzonitrile
CID 107533315
2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzonitrile
CID 107533490
2-bromo-3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzonitrile
CID 107533456
2-(3-bromo-4-cyano-N-ethyl-2-fluoroanilino)-N,N-dimethylacetamide
CID 107533352
2-(3-bromo-4-cyano-2-fluoro-N-propylanilino)acetic acid
CID 107532805
2-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-fluorobenzonitrile
CID 107849539
2-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]-3-fluorobenzonitrile
CID 107534120
2-bromo-4-(N-ethyl-4-fluoroanilino)-3-fluorobenzonitrile
CID 107533563
2-bromo-4-[cyclopentyl(2-hydroxyethyl)amino]-3-fluorobenzonitrile
CID 107533458

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzonitrile (CID 107534032) is 2-bromo-3-fluoro-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzonitrile is CN(c1ccc(C#N)c(Br)c1F)C(C)(C)CO.
What is the InChIKey of 2-bromo-3-fluoro-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzonitrile?
The InChIKey is IZYVJSMSJAIWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O/c1-12(2,7-17)16(3)9-5-4-8(6-15)10(13)11(9)14/h4-5,17H,7H2,1-3H3.
What are the key properties of 2-bromo-3-fluoro-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzonitrile?
2-bromo-3-fluoro-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzonitrile has a molecular weight of 301.16 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzonitrile is sourced from PubChem (CID 107534032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).