2-bromo-3-fluoro-4-(1,4-oxazepan-4-yl)benzonitrile

C12H12BrFN2O — CID 107533633

IUPAC2-bromo-3-fluoro-4-(1,4-oxazepan-4-yl)benzonitrile
SMILESN#Cc1ccc(N2CCCOCC2)c(F)c1Br
InChIInChI=1S/C12H12BrFN2O/c13-11-9(8-15)2-3-10(12(11)14)16-4-1-6-17-7-5-16/h2-3H,1,4-7H2
InChIKeyLPRRVVLDRUSEFM-UHFFFAOYSA-N
MW299.14 g/mol
LogP2.69
Rot. Bonds1

About 2-bromo-3-fluoro-4-(1,4-oxazepan-4-yl)benzonitrile

2-bromo-3-fluoro-4-(1,4-oxazepan-4-yl)benzonitrile (PubChem CID 107533633) has the molecular formula C12H12BrFN2O and a molecular weight of 299.14 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(1,4-oxazepan-4-yl)benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(1,4-oxazepan-4-yl)benzonitrile
PubChem CID107533633
Molecular FormulaC12H12BrFN2O
Molecular Weight299.14 g/mol
Exact Mass298.01
IUPAC Name2-bromo-3-fluoro-4-(1,4-oxazepan-4-yl)benzonitrile
SMILESN#Cc1ccc(N2CCCOCC2)c(F)c1Br
InChIInChI=1S/C12H12BrFN2O/c13-11-9(8-15)2-3-10(12(11)14)16-4-1-6-17-7-5-16/h2-3H,1,4-7H2
InChIKeyLPRRVVLDRUSEFM-UHFFFAOYSA-N
XLogP2.69
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.14
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-3-fluoro-4-(3-oxopiperidin-1-yl)benzonitrile
CID 107535741
2-bromo-3-fluoro-4-(4-hydroxypiperidin-1-yl)benzonitrile
CID 107533122
4-[(3R)-3-aminopiperidin-1-yl]-2-bromo-3-fluorobenzonitrile
CID 107537790
5-bromo-2-fluorobenzonitrile;5-bromo-2-morpholin-4-ylbenzonitrile
CID 162241536
1-(3-bromo-4-cyano-2-fluorophenyl)piperidine-4-carboxylic acid
CID 107532773
2-bromo-3-fluoro-4-(3-formylpiperidin-1-yl)benzonitrile
CID 107539895
4-(3-aminoazetidin-1-yl)-2-bromo-3-fluorobenzonitrile
CID 107537698
4-(3-aminopyrrolidin-1-yl)-2-bromo-3-fluorobenzonitrile
CID 107537637
2-bromo-3-fluoro-4-(3-oxopiperazin-1-yl)benzonitrile
CID 107533129
3-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-4-yl]propanoic acid
CID 107532828
1-(3-bromo-4-cyano-2-fluorophenyl)-4-methylpiperidine-4-carboxylic acid
CID 107532839
2-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 107533623

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(1,4-oxazepan-4-yl)benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-(1,4-oxazepan-4-yl)benzonitrile (CID 107533633) is 2-bromo-3-fluoro-4-(1,4-oxazepan-4-yl)benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-(1,4-oxazepan-4-yl)benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-(1,4-oxazepan-4-yl)benzonitrile is N#Cc1ccc(N2CCCOCC2)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-(1,4-oxazepan-4-yl)benzonitrile?
The InChIKey is LPRRVVLDRUSEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O/c13-11-9(8-15)2-3-10(12(11)14)16-4-1-6-17-7-5-16/h2-3H,1,4-7H2.
What are the key properties of 2-bromo-3-fluoro-4-(1,4-oxazepan-4-yl)benzonitrile?
2-bromo-3-fluoro-4-(1,4-oxazepan-4-yl)benzonitrile has a molecular weight of 299.14 g/mol, XLogP of 2.69, 1 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-(1,4-oxazepan-4-yl)benzonitrile is sourced from PubChem (CID 107533633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).