2-bromo-3-fluoro-4-(morpholin-2-ylmethoxy)benzonitrile

C12H12BrFN2O2 — CID 107539843

IUPAC2-bromo-3-fluoro-4-(morpholin-2-ylmethoxy)benzonitrile
SMILESN#Cc1ccc(OCC2CNCCO2)c(F)c1Br
InChIInChI=1S/C12H12BrFN2O2/c13-11-8(5-15)1-2-10(12(11)14)18-7-9-6-16-3-4-17-9/h1-2,9,16H,3-4,6-7H2
InChIKeyAYPQVRJDQZJNJI-UHFFFAOYSA-N
MW315.14 g/mol
LogP1.83
Rot. Bonds3

About 2-bromo-3-fluoro-4-(morpholin-2-ylmethoxy)benzonitrile

2-bromo-3-fluoro-4-(morpholin-2-ylmethoxy)benzonitrile (PubChem CID 107539843) has the molecular formula C12H12BrFN2O2 and a molecular weight of 315.14 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(morpholin-2-ylmethoxy)benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(morpholin-2-ylmethoxy)benzonitrile
PubChem CID107539843
Molecular FormulaC12H12BrFN2O2
Molecular Weight315.14 g/mol
Exact Mass314.01
IUPAC Name2-bromo-3-fluoro-4-(morpholin-2-ylmethoxy)benzonitrile
SMILESN#Cc1ccc(OCC2CNCCO2)c(F)c1Br
InChIInChI=1S/C12H12BrFN2O2/c13-11-8(5-15)1-2-10(12(11)14)18-7-9-6-16-3-4-17-9/h1-2,9,16H,3-4,6-7H2
InChIKeyAYPQVRJDQZJNJI-UHFFFAOYSA-N
XLogP1.83
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.14
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(morpholin-2-ylmethoxy)benzonitrile
CID 64534469
4-[(4-acetylmorpholin-2-yl)methoxy]-2-bromo-3-fluorobenzonitrile
CID 166758670
4-(morpholin-2-ylmethoxy)-2-(trifluoromethyl)benzonitrile
CID 114469202
2-[(4-bromo-2-chlorophenoxy)methyl]morpholine
CID 64535074
2-fluoro-3-(morpholin-2-ylmethoxymethyl)benzonitrile
CID 107118745
4-fluoro-2-(morpholin-2-ylmethoxymethyl)benzonitrile
CID 107906460
2-bromo-4-(2,2-difluoroethoxy)-3-fluorobenzonitrile
CID 107534426
(2R)-2-[(2-chlorophenoxy)methyl]morpholine
CID 42048764
(2R)-2-[(5-fluoroquinolin-8-yl)oxymethyl]morpholine
CID 54428524
(2S)-2-[(5-fluoro-1,2,3,4-tetrahydroquinolin-8-yl)oxymethyl]morpholine;methanesulfonic acid
CID 88515801
bis(2-[(2-ethoxyphenoxy)methyl]morpholine);hydrochloride
CID 157316678
2-[(2-ethoxyphenoxy)methyl]morpholine;methane
CID 158820908

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(morpholin-2-ylmethoxy)benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-(morpholin-2-ylmethoxy)benzonitrile (CID 107539843) is 2-bromo-3-fluoro-4-(morpholin-2-ylmethoxy)benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-(morpholin-2-ylmethoxy)benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-(morpholin-2-ylmethoxy)benzonitrile is N#Cc1ccc(OCC2CNCCO2)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-(morpholin-2-ylmethoxy)benzonitrile?
The InChIKey is AYPQVRJDQZJNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O2/c13-11-8(5-15)1-2-10(12(11)14)18-7-9-6-16-3-4-17-9/h1-2,9,16H,3-4,6-7H2.
What are the key properties of 2-bromo-3-fluoro-4-(morpholin-2-ylmethoxy)benzonitrile?
2-bromo-3-fluoro-4-(morpholin-2-ylmethoxy)benzonitrile has a molecular weight of 315.14 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(morpholin-2-ylmethoxy)benzonitrile is sourced from PubChem (CID 107539843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).