2-[3-[(5-bromo-2-fluorophenyl)methylamino]phenoxy]acetonitrile

C15H12BrFN2O — CID 43721105

IUPAC2-[3-[(5-bromo-2-fluorophenyl)methylamino]phenoxy]acetonitrile
SMILESN#CCOc1cccc(NCc2cc(Br)ccc2F)c1
InChIInChI=1S/C15H12BrFN2O/c16-12-4-5-15(17)11(8-12)10-19-13-2-1-3-14(9-13)20-7-6-18/h1-5,8-9,19H,7,10H2
InChIKeyYEOTXDWDHDDIQL-UHFFFAOYSA-N
MW335.18 g/mol
LogP4.10
Rot. Bonds5

About 2-[3-[(5-bromo-2-fluorophenyl)methylamino]phenoxy]acetonitrile

2-[3-[(5-bromo-2-fluorophenyl)methylamino]phenoxy]acetonitrile (PubChem CID 43721105) has the molecular formula C15H12BrFN2O and a molecular weight of 335.18 g/mol. Its IUPAC name is 2-[3-[(5-bromo-2-fluorophenyl)methylamino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[(5-bromo-2-fluorophenyl)methylamino]phenoxy]acetonitrile
PubChem CID43721105
Molecular FormulaC15H12BrFN2O
Molecular Weight335.18 g/mol
Exact Mass334.01
IUPAC Name2-[3-[(5-bromo-2-fluorophenyl)methylamino]phenoxy]acetonitrile
SMILESN#CCOc1cccc(NCc2cc(Br)ccc2F)c1
InChIInChI=1S/C15H12BrFN2O/c16-12-4-5-15(17)11(8-12)10-19-13-2-1-3-14(9-13)20-7-6-18/h1-5,8-9,19H,7,10H2
InChIKeyYEOTXDWDHDDIQL-UHFFFAOYSA-N
XLogP4.10
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.18
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3-[(5-bromo-2-fluorophenyl)methylamino]phenoxy]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[(2,5-difluorophenyl)methylamino]phenoxy]acetonitrile
CID 43721091
2-[3-[(5-bromo-2-methoxyphenyl)methylamino]phenoxy]acetonitrile
CID 43721191
2-[3-[(2,4-dichlorophenyl)methylamino]phenoxy]acetonitrile
CID 43721151
2-[3-[(4-fluoro-2-methylphenyl)methylamino]phenoxy]acetonitrile
CID 62136451
2-[3-[(5-fluoro-2-methylphenyl)methylamino]phenoxy]acetonitrile
CID 103960910
3-N-[(5-bromo-2-fluorophenyl)methyl]benzene-1,3-diamine
CID 61299854
N-[(5-bromo-2-fluorophenyl)methyl]aniline;hydrochloride
CID 47023745
2-[3-[(3-bromothiophen-2-yl)methylamino]phenoxy]acetonitrile
CID 115380015
5-[(5-bromo-2-fluorophenyl)methylamino]pyridine-2-carbonitrile
CID 79839971
2-[2-[(3-bromo-4-fluoroanilino)methyl]phenoxy]acetonitrile
CID 104775999
2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]acetonitrile
CID 43722164
N-[(5-bromo-2-fluorophenyl)methyl]-3-(methoxymethyl)aniline
CID 43672063

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-bromo-2-fluorophenyl)methylamino]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[(5-bromo-2-fluorophenyl)methylamino]phenoxy]acetonitrile (CID 43721105) is 2-[3-[(5-bromo-2-fluorophenyl)methylamino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[(5-bromo-2-fluorophenyl)methylamino]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[(5-bromo-2-fluorophenyl)methylamino]phenoxy]acetonitrile is N#CCOc1cccc(NCc2cc(Br)ccc2F)c1.
What is the InChIKey of 2-[3-[(5-bromo-2-fluorophenyl)methylamino]phenoxy]acetonitrile?
The InChIKey is YEOTXDWDHDDIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2O/c16-12-4-5-15(17)11(8-12)10-19-13-2-1-3-14(9-13)20-7-6-18/h1-5,8-9,19H,7,10H2.
What are the key properties of 2-[3-[(5-bromo-2-fluorophenyl)methylamino]phenoxy]acetonitrile?
2-[3-[(5-bromo-2-fluorophenyl)methylamino]phenoxy]acetonitrile has a molecular weight of 335.18 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-bromo-2-fluorophenyl)methylamino]phenoxy]acetonitrile is sourced from PubChem (CID 43721105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).