2-bromo-3-fluoro-4-(oxan-3-ylamino)benzonitrile

C12H12BrFN2O — CID 107533681

IUPAC2-bromo-3-fluoro-4-(oxan-3-ylamino)benzonitrile
SMILESN#Cc1ccc(NC2CCCOC2)c(F)c1Br
InChIInChI=1S/C12H12BrFN2O/c13-11-8(6-15)3-4-10(12(11)14)16-9-2-1-5-17-7-9/h3-4,9,16H,1-2,5,7H2
InChIKeyKJOMGEDTUDPAPG-UHFFFAOYSA-N
MW299.14 g/mol
LogP3.05
Rot. Bonds2

About 2-bromo-3-fluoro-4-(oxan-3-ylamino)benzonitrile

2-bromo-3-fluoro-4-(oxan-3-ylamino)benzonitrile (PubChem CID 107533681) has the molecular formula C12H12BrFN2O and a molecular weight of 299.14 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(oxan-3-ylamino)benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(oxan-3-ylamino)benzonitrile
PubChem CID107533681
Molecular FormulaC12H12BrFN2O
Molecular Weight299.14 g/mol
Exact Mass298.01
IUPAC Name2-bromo-3-fluoro-4-(oxan-3-ylamino)benzonitrile
SMILESN#Cc1ccc(NC2CCCOC2)c(F)c1Br
InChIInChI=1S/C12H12BrFN2O/c13-11-8(6-15)3-4-10(12(11)14)16-9-2-1-5-17-7-9/h3-4,9,16H,1-2,5,7H2
InChIKeyKJOMGEDTUDPAPG-UHFFFAOYSA-N
XLogP3.05
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.14
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(azetidin-3-ylamino)-2-bromo-3-fluorobenzonitrile
CID 107537713
2-bromo-3-fluoro-4-[(1-methylpiperidin-3-yl)amino]benzonitrile
CID 107533299
2-bromo-4-[(1,1-dioxothian-3-yl)amino]-3-fluorobenzonitrile
CID 107533709
2-bromo-3-fluoro-4-(oxolan-2-ylmethylamino)benzonitrile
CID 107533130
2-fluoro-6-(oxan-3-ylamino)benzonitrile
CID 63611402
4-(cycloheptylamino)-2,3-difluorobenzonitrile
CID 114017647
4-(oxan-3-ylamino)-2-(trifluoromethyl)benzonitrile
CID 63361800
2-bromo-4-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzonitrile
CID 107533085
2-bromo-3-fluoro-4-(oxolan-3-yloxy)benzonitrile
CID 107534381
N-(4-bromo-2,5-difluorophenyl)oxan-3-amine
CID 107609816
N-(5-bromo-2,4-difluorophenyl)oxan-3-amine
CID 102852792
2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile
CID 107533583

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(oxan-3-ylamino)benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-(oxan-3-ylamino)benzonitrile (CID 107533681) is 2-bromo-3-fluoro-4-(oxan-3-ylamino)benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-(oxan-3-ylamino)benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-(oxan-3-ylamino)benzonitrile is N#Cc1ccc(NC2CCCOC2)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-(oxan-3-ylamino)benzonitrile?
The InChIKey is KJOMGEDTUDPAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O/c13-11-8(6-15)3-4-10(12(11)14)16-9-2-1-5-17-7-9/h3-4,9,16H,1-2,5,7H2.
What are the key properties of 2-bromo-3-fluoro-4-(oxan-3-ylamino)benzonitrile?
2-bromo-3-fluoro-4-(oxan-3-ylamino)benzonitrile has a molecular weight of 299.14 g/mol, XLogP of 3.05, 2 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-(oxan-3-ylamino)benzonitrile is sourced from PubChem (CID 107533681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).