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

C14H16BrFN2O — CID 107534119

IUPAC2-bromo-4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile
SMILESN#Cc1ccc(N(CCCO)C2CCC2)c(F)c1Br
InChIInChI=1S/C14H16BrFN2O/c15-13-10(9-17)5-6-12(14(13)16)18(7-2-8-19)11-3-1-4-11/h5-6,11,19H,1-4,7-8H2
InChIKeyKOQOXKJOPCEAJX-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.20
Rot. Bonds5

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

2-bromo-4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile (PubChem CID 107534119) has the molecular formula C14H16BrFN2O and a molecular weight of 327.20 g/mol. Its IUPAC name is 2-bromo-4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-bromo-4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile
PubChem CID107534119
Molecular FormulaC14H16BrFN2O
Molecular Weight327.20 g/mol
Exact Mass326.04
IUPAC Name2-bromo-4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile
SMILESN#Cc1ccc(N(CCCO)C2CCC2)c(F)c1Br
InChIInChI=1S/C14H16BrFN2O/c15-13-10(9-17)5-6-12(14(13)16)18(7-2-8-19)11-3-1-4-11/h5-6,11,19H,1-4,7-8H2
InChIKeyKOQOXKJOPCEAJX-UHFFFAOYSA-N
XLogP3.20
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.20
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
3-(3-bromo-4-cyano-N-cyclopropyl-2-fluoroanilino)propanoic acid
CID 107532797
2-[cyclobutyl(3-hydroxypropyl)amino]-4-methylbenzonitrile
CID 102862350
4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile
CID 102846700
3-[cyclobutyl(3-hydroxypropyl)amino]pyridazine-4-carbonitrile
CID 102862313
3-(N-cyclobutyl-2-fluoro-4-nitroanilino)propan-1-ol
CID 102846778
3-(4-amino-N-cyclobutyl-2-fluoroanilino)propan-1-ol
CID 102859257
2-bromo-3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzonitrile
CID 107533456
3-(2-amino-N-cyclobutyl-3-fluoroanilino)propan-1-ol
CID 102859346
2-bromo-3-fluoro-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzonitrile
CID 107534032
4-[3-aminopropyl(methyl)amino]-2-bromo-3-fluorobenzonitrile
CID 107537764

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile?
The IUPAC name of 2-bromo-4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile (CID 107534119) is 2-bromo-4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile.
What is the SMILES notation for 2-bromo-4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile?
The canonical SMILES for 2-bromo-4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile is N#Cc1ccc(N(CCCO)C2CCC2)c(F)c1Br.
What is the InChIKey of 2-bromo-4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile?
The InChIKey is KOQOXKJOPCEAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O/c15-13-10(9-17)5-6-12(14(13)16)18(7-2-8-19)11-3-1-4-11/h5-6,11,19H,1-4,7-8H2.
What are the key properties of 2-bromo-4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile?
2-bromo-4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile has a molecular weight of 327.20 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile is sourced from PubChem (CID 107534119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).