2-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]-3-fluorobenzonitrile

C13H14BrFN2O — CID 107534120

IUPAC2-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]-3-fluorobenzonitrile
SMILESN#Cc1ccc(N(CCO)C2CCC2)c(F)c1Br
InChIInChI=1S/C13H14BrFN2O/c14-12-9(8-16)4-5-11(13(12)15)17(6-7-18)10-2-1-3-10/h4-5,10,18H,1-3,6-7H2
InChIKeyVZZYOJLDPYDSLG-UHFFFAOYSA-N
MW313.17 g/mol
LogP2.81
Rot. Bonds4

About 2-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]-3-fluorobenzonitrile

2-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]-3-fluorobenzonitrile (PubChem CID 107534120) has the molecular formula C13H14BrFN2O and a molecular weight of 313.17 g/mol. Its IUPAC name is 2-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]-3-fluorobenzonitrile
PubChem CID107534120
Molecular FormulaC13H14BrFN2O
Molecular Weight313.17 g/mol
Exact Mass312.03
IUPAC Name2-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]-3-fluorobenzonitrile
SMILESN#Cc1ccc(N(CCO)C2CCC2)c(F)c1Br
InChIInChI=1S/C13H14BrFN2O/c14-12-9(8-16)4-5-11(13(12)15)17(6-7-18)10-2-1-3-10/h4-5,10,18H,1-3,6-7H2
InChIKeyVZZYOJLDPYDSLG-UHFFFAOYSA-N
XLogP2.81
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-[cyclopentyl(2-hydroxyethyl)amino]-3-fluorobenzonitrile
CID 107533458
2-bromo-4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile
CID 107534119
3-(3-bromo-4-cyano-N-cyclopropyl-2-fluoroanilino)propanoic acid
CID 107532797
2-bromo-3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzonitrile
CID 107533456
2-amino-3-[cyclopentyl(2-hydroxyethyl)amino]benzonitrile
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2-[4-(aminomethyl)-N-cyclopentyl-2,3-difluoroanilino]ethanol
CID 107932834
2-[N-cyclopentyl-4-fluoro-2-(hydroxymethyl)anilino]ethanol
CID 54994152
2-[cyclobutyl(2-hydroxyethyl)amino]-6-methylpyridine-3-carbonitrile
CID 102862392
2-[cyclopentyl(2-hydroxyethyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79875315
2-bromo-3-fluoro-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzonitrile
CID 107534032
2-bromo-3-fluoro-4-[methyl(oxan-2-ylmethyl)amino]benzonitrile
CID 107533332
4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile
CID 102846700

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]-3-fluorobenzonitrile?
The IUPAC name of 2-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]-3-fluorobenzonitrile (CID 107534120) is 2-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]-3-fluorobenzonitrile.
What is the SMILES notation for 2-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]-3-fluorobenzonitrile?
The canonical SMILES for 2-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]-3-fluorobenzonitrile is N#Cc1ccc(N(CCO)C2CCC2)c(F)c1Br.
What is the InChIKey of 2-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]-3-fluorobenzonitrile?
The InChIKey is VZZYOJLDPYDSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O/c14-12-9(8-16)4-5-11(13(12)15)17(6-7-18)10-2-1-3-10/h4-5,10,18H,1-3,6-7H2.
What are the key properties of 2-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]-3-fluorobenzonitrile?
2-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]-3-fluorobenzonitrile has a molecular weight of 313.17 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]-3-fluorobenzonitrile is sourced from PubChem (CID 107534120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).