2-[3-[(2-bromo-3-chloroanilino)methyl]phenoxy]acetonitrile

C15H12BrClN2O — CID 103478348

IUPAC2-[3-[(2-bromo-3-chloroanilino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1cccc(CNc2cccc(Cl)c2Br)c1
InChIInChI=1S/C15H12BrClN2O/c16-15-13(17)5-2-6-14(15)19-10-11-3-1-4-12(9-11)20-8-7-18/h1-6,9,19H,8,10H2
InChIKeyASHYNTJXUKVGKJ-UHFFFAOYSA-N
MW351.63 g/mol
LogP4.62
Rot. Bonds5

About 2-[3-[(2-bromo-3-chloroanilino)methyl]phenoxy]acetonitrile

2-[3-[(2-bromo-3-chloroanilino)methyl]phenoxy]acetonitrile (PubChem CID 103478348) has the molecular formula C15H12BrClN2O and a molecular weight of 351.63 g/mol. Its IUPAC name is 2-[3-[(2-bromo-3-chloroanilino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[(2-bromo-3-chloroanilino)methyl]phenoxy]acetonitrile
PubChem CID103478348
Molecular FormulaC15H12BrClN2O
Molecular Weight351.63 g/mol
Exact Mass349.98
IUPAC Name2-[3-[(2-bromo-3-chloroanilino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1cccc(CNc2cccc(Cl)c2Br)c1
InChIInChI=1S/C15H12BrClN2O/c16-15-13(17)5-2-6-14(15)19-10-11-3-1-4-12(9-11)20-8-7-18/h1-6,9,19H,8,10H2
InChIKeyASHYNTJXUKVGKJ-UHFFFAOYSA-N
XLogP4.62
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.63
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[(2,4,6-trichloroanilino)methyl]phenoxy]acetonitrile
CID 43773657
2-[3-[(2-chloro-4-methylanilino)methyl]phenoxy]acetonitrile
CID 43772613
2-[3-[(4-bromo-2,5-difluoroanilino)methyl]phenoxy]acetonitrile
CID 107609882
4-chloro-2-[[3-(cyanomethoxy)phenyl]methylamino]benzonitrile
CID 43780518
2-[3-[(2-ethylanilino)methyl]phenoxy]acetonitrile
CID 43764488
2-[3-[(2,4,5-trifluoroanilino)methyl]phenoxy]acetonitrile
CID 62815711
2-[3-[(3-hydroxyanilino)methyl]phenoxy]acetonitrile
CID 43770960
2-[3-[(2-nitroanilino)methyl]phenoxy]acetonitrile
CID 43785457
N-benzyl-2-bromo-3-chloroaniline
CID 103477865
2-[4-[[3-(cyanomethoxy)phenyl]methylamino]phenyl]acetonitrile
CID 43786394
2-[3-[(4-propan-2-ylanilino)methyl]phenoxy]acetonitrile
CID 43760546
2-[3-[(2-methoxy-5-methylanilino)methyl]phenoxy]acetonitrile
CID 43761084

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-bromo-3-chloroanilino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[(2-bromo-3-chloroanilino)methyl]phenoxy]acetonitrile (CID 103478348) is 2-[3-[(2-bromo-3-chloroanilino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[(2-bromo-3-chloroanilino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[(2-bromo-3-chloroanilino)methyl]phenoxy]acetonitrile is N#CCOc1cccc(CNc2cccc(Cl)c2Br)c1.
What is the InChIKey of 2-[3-[(2-bromo-3-chloroanilino)methyl]phenoxy]acetonitrile?
The InChIKey is ASHYNTJXUKVGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2O/c16-15-13(17)5-2-6-14(15)19-10-11-3-1-4-12(9-11)20-8-7-18/h1-6,9,19H,8,10H2.
What are the key properties of 2-[3-[(2-bromo-3-chloroanilino)methyl]phenoxy]acetonitrile?
2-[3-[(2-bromo-3-chloroanilino)methyl]phenoxy]acetonitrile has a molecular weight of 351.63 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-bromo-3-chloroanilino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 103478348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).