2-bromo-3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzonitrile

C14H18BrFN2O — CID 107533456

IUPAC2-bromo-3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzonitrile
SMILESCCC(CC)N(CCO)c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C14H18BrFN2O/c1-3-11(4-2)18(7-8-19)12-6-5-10(9-17)13(15)14(12)16/h5-6,11,19H,3-4,7-8H2,1-2H3
InChIKeyCGRWMSMUIDROGF-UHFFFAOYSA-N
MW329.21 g/mol
LogP3.45
Rot. Bonds6

About 2-bromo-3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzonitrile

2-bromo-3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzonitrile (PubChem CID 107533456) has the molecular formula C14H18BrFN2O and a molecular weight of 329.21 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzonitrile
PubChem CID107533456
Molecular FormulaC14H18BrFN2O
Molecular Weight329.21 g/mol
Exact Mass328.06
IUPAC Name2-bromo-3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzonitrile
SMILESCCC(CC)N(CCO)c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C14H18BrFN2O/c1-3-11(4-2)18(7-8-19)12-6-5-10(9-17)13(15)14(12)16/h5-6,11,19H,3-4,7-8H2,1-2H3
InChIKeyCGRWMSMUIDROGF-UHFFFAOYSA-N
XLogP3.45
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]-3-fluorobenzonitrile
CID 107534120
2-bromo-4-[cyclopentyl(2-hydroxyethyl)amino]-3-fluorobenzonitrile
CID 107533458
2-bromo-3-fluoro-4-[propan-2-yl(prop-2-enyl)amino]benzonitrile
CID 107533919
2-bromo-3-fluoro-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzonitrile
CID 107534032
2-(3-bromo-4-cyano-2-fluoro-N-propylanilino)acetic acid
CID 107532805
2-bromo-4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile
CID 107534119
2-bromo-4-(N-ethyl-4-fluoroanilino)-3-fluorobenzonitrile
CID 107533563
4-[3-aminopropyl(methyl)amino]-2-bromo-3-fluorobenzonitrile
CID 107537764
2-bromo-4-[2-cyanopropyl(methyl)amino]-3-fluorobenzonitrile
CID 107532959
2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzonitrile
CID 107533490
2-bromo-3-fluoro-4-[prop-2-enyl(propyl)amino]benzonitrile
CID 107533918
2-(3-bromo-4-cyano-N-ethyl-2-fluoroanilino)-N,N-dimethylacetamide
CID 107533352

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzonitrile (CID 107533456) is 2-bromo-3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzonitrile is CCC(CC)N(CCO)c1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzonitrile?
The InChIKey is CGRWMSMUIDROGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O/c1-3-11(4-2)18(7-8-19)12-6-5-10(9-17)13(15)14(12)16/h5-6,11,19H,3-4,7-8H2,1-2H3.
What are the key properties of 2-bromo-3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzonitrile?
2-bromo-3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzonitrile has a molecular weight of 329.21 g/mol, XLogP of 3.45, 6 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-[2-hydroxyethyl(pentan-3-yl)amino]benzonitrile is sourced from PubChem (CID 107533456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).