2-bromo-3-fluoro-4-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile

C13H14BrFN2O2 — CID 106299919

IUPAC2-bromo-3-fluoro-4-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(NC2(CO)CCOCC2)c(F)c1Br
InChIInChI=1S/C13H14BrFN2O2/c14-11-9(7-16)1-2-10(12(11)15)17-13(8-18)3-5-19-6-4-13/h1-2,17-18H,3-6,8H2
InChIKeyUXMWOHONBCJDJE-UHFFFAOYSA-N
MW329.17 g/mol
LogP2.41
Rot. Bonds3

About 2-bromo-3-fluoro-4-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile

2-bromo-3-fluoro-4-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile (PubChem CID 106299919) has the molecular formula C13H14BrFN2O2 and a molecular weight of 329.17 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile
PubChem CID106299919
Molecular FormulaC13H14BrFN2O2
Molecular Weight329.17 g/mol
Exact Mass328.02
IUPAC Name2-bromo-3-fluoro-4-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(NC2(CO)CCOCC2)c(F)c1Br
InChIInChI=1S/C13H14BrFN2O2/c14-11-9(7-16)1-2-10(12(11)15)17-13(8-18)3-5-19-6-4-13/h1-2,17-18H,3-6,8H2
InChIKeyUXMWOHONBCJDJE-UHFFFAOYSA-N
XLogP2.41
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile (CID 106299919) is 2-bromo-3-fluoro-4-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile is N#Cc1ccc(NC2(CO)CCOCC2)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile?
The InChIKey is UXMWOHONBCJDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O2/c14-11-9(7-16)1-2-10(12(11)15)17-13(8-18)3-5-19-6-4-13/h1-2,17-18H,3-6,8H2.
What are the key properties of 2-bromo-3-fluoro-4-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile?
2-bromo-3-fluoro-4-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile has a molecular weight of 329.17 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile is sourced from PubChem (CID 106299919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).