2-bromo-4-(2,5-dimethylmorpholin-4-yl)-3-fluorobenzonitrile

C13H14BrFN2O — CID 107533240

IUPAC2-bromo-4-(2,5-dimethylmorpholin-4-yl)-3-fluorobenzonitrile
SMILESCC1CN(c2ccc(C#N)c(Br)c2F)C(C)CO1
InChIInChI=1S/C13H14BrFN2O/c1-8-7-18-9(2)6-17(8)11-4-3-10(5-16)12(14)13(11)15/h3-4,8-9H,6-7H2,1-2H3
InChIKeyRBGNMBZNGLJINZ-UHFFFAOYSA-N
MW313.17 g/mol
LogP3.07
Rot. Bonds1

About 2-bromo-4-(2,5-dimethylmorpholin-4-yl)-3-fluorobenzonitrile

2-bromo-4-(2,5-dimethylmorpholin-4-yl)-3-fluorobenzonitrile (PubChem CID 107533240) has the molecular formula C13H14BrFN2O and a molecular weight of 313.17 g/mol. Its IUPAC name is 2-bromo-4-(2,5-dimethylmorpholin-4-yl)-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-bromo-4-(2,5-dimethylmorpholin-4-yl)-3-fluorobenzonitrile
PubChem CID107533240
Molecular FormulaC13H14BrFN2O
Molecular Weight313.17 g/mol
Exact Mass312.03
IUPAC Name2-bromo-4-(2,5-dimethylmorpholin-4-yl)-3-fluorobenzonitrile
SMILESCC1CN(c2ccc(C#N)c(Br)c2F)C(C)CO1
InChIInChI=1S/C13H14BrFN2O/c1-8-7-18-9(2)6-17(8)11-4-3-10(5-16)12(14)13(11)15/h3-4,8-9H,6-7H2,1-2H3
InChIKeyRBGNMBZNGLJINZ-UHFFFAOYSA-N
XLogP3.07
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-dimethylmorpholin-4-yl)benzonitrile
CID 43429898
2-(2,5-dimethylmorpholin-4-yl)-5-(trifluoromethyl)benzonitrile
CID 43544774
2-bromo-3-fluoro-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzonitrile
CID 107533839
2-bromo-4-(2,4-dimethylpiperidin-1-yl)-3-fluorobenzonitrile
CID 107533586
2-bromo-3-fluoro-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile
CID 107534116
4-(3-aminoazetidin-1-yl)-2-bromo-3-fluorobenzonitrile
CID 107537698
4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromo-3-fluorobenzonitrile
CID 107537688
4-(2,5-dimethylmorpholin-4-yl)-3,5-difluorobenzonitrile
CID 81283111
4-(3-aminopyrrolidin-1-yl)-2-bromo-3-fluorobenzonitrile
CID 107537637
4-[2-(1-aminoethyl)piperidin-1-yl]-2-bromo-3-fluorobenzonitrile
CID 107537662
2-bromo-3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]benzonitrile
CID 107537748
2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzonitrile
CID 107534127

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2,5-dimethylmorpholin-4-yl)-3-fluorobenzonitrile?
The IUPAC name of 2-bromo-4-(2,5-dimethylmorpholin-4-yl)-3-fluorobenzonitrile (CID 107533240) is 2-bromo-4-(2,5-dimethylmorpholin-4-yl)-3-fluorobenzonitrile.
What is the SMILES notation for 2-bromo-4-(2,5-dimethylmorpholin-4-yl)-3-fluorobenzonitrile?
The canonical SMILES for 2-bromo-4-(2,5-dimethylmorpholin-4-yl)-3-fluorobenzonitrile is CC1CN(c2ccc(C#N)c(Br)c2F)C(C)CO1.
What is the InChIKey of 2-bromo-4-(2,5-dimethylmorpholin-4-yl)-3-fluorobenzonitrile?
The InChIKey is RBGNMBZNGLJINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O/c1-8-7-18-9(2)6-17(8)11-4-3-10(5-16)12(14)13(11)15/h3-4,8-9H,6-7H2,1-2H3.
What are the key properties of 2-bromo-4-(2,5-dimethylmorpholin-4-yl)-3-fluorobenzonitrile?
2-bromo-4-(2,5-dimethylmorpholin-4-yl)-3-fluorobenzonitrile has a molecular weight of 313.17 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2,5-dimethylmorpholin-4-yl)-3-fluorobenzonitrile is sourced from PubChem (CID 107533240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).