2-[3-[(4-bromo-2,5-difluoroanilino)methyl]phenoxy]acetonitrile

C15H11BrF2N2O — CID 107609882

IUPAC2-[3-[(4-bromo-2,5-difluoroanilino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1cccc(CNc2cc(F)c(Br)cc2F)c1
InChIInChI=1S/C15H11BrF2N2O/c16-12-7-14(18)15(8-13(12)17)20-9-10-2-1-3-11(6-10)21-5-4-19/h1-3,6-8,20H,5,9H2
InChIKeyXWRBVBNKHIMSPZ-UHFFFAOYSA-N
MW353.17 g/mol
LogP4.24
Rot. Bonds5

About 2-[3-[(4-bromo-2,5-difluoroanilino)methyl]phenoxy]acetonitrile

2-[3-[(4-bromo-2,5-difluoroanilino)methyl]phenoxy]acetonitrile (PubChem CID 107609882) has the molecular formula C15H11BrF2N2O and a molecular weight of 353.17 g/mol. Its IUPAC name is 2-[3-[(4-bromo-2,5-difluoroanilino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[(4-bromo-2,5-difluoroanilino)methyl]phenoxy]acetonitrile
PubChem CID107609882
Molecular FormulaC15H11BrF2N2O
Molecular Weight353.17 g/mol
Exact Mass352.00
IUPAC Name2-[3-[(4-bromo-2,5-difluoroanilino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1cccc(CNc2cc(F)c(Br)cc2F)c1
InChIInChI=1S/C15H11BrF2N2O/c16-12-7-14(18)15(8-13(12)17)20-9-10-2-1-3-11(6-10)21-5-4-19/h1-3,6-8,20H,5,9H2
InChIKeyXWRBVBNKHIMSPZ-UHFFFAOYSA-N
XLogP4.24
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(2,4,5-trifluoroanilino)methyl]phenoxy]acetonitrile
CID 62815711
2-[3-[(2-bromo-3-chloroanilino)methyl]phenoxy]acetonitrile
CID 103478348
4-chloro-2-[[3-(cyanomethoxy)phenyl]methylamino]benzonitrile
CID 43780518
2-[3-[[(6-fluoro-2-pyridinyl)amino]methyl]phenoxy]acetonitrile
CID 115625315
5-bromo-2,4-difluoro-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 102853216
2-[3-[(2-ethylanilino)methyl]phenoxy]acetonitrile
CID 43764488
2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile
CID 60874118
2-[3-[(2-chloro-4-methylanilino)methyl]phenoxy]acetonitrile
CID 43772613
2-[3-[(3-hydroxyanilino)methyl]phenoxy]acetonitrile
CID 43770960
2-[4-[[3-(cyanomethoxy)phenyl]methylamino]phenyl]acetonitrile
CID 43786394
2-[3-[(2-methoxy-5-methylanilino)methyl]phenoxy]acetonitrile
CID 43761084
2-[3-[(2-nitroanilino)methyl]phenoxy]acetonitrile
CID 43785457

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-bromo-2,5-difluoroanilino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[(4-bromo-2,5-difluoroanilino)methyl]phenoxy]acetonitrile (CID 107609882) is 2-[3-[(4-bromo-2,5-difluoroanilino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[(4-bromo-2,5-difluoroanilino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[(4-bromo-2,5-difluoroanilino)methyl]phenoxy]acetonitrile is N#CCOc1cccc(CNc2cc(F)c(Br)cc2F)c1.
What is the InChIKey of 2-[3-[(4-bromo-2,5-difluoroanilino)methyl]phenoxy]acetonitrile?
The InChIKey is XWRBVBNKHIMSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2N2O/c16-12-7-14(18)15(8-13(12)17)20-9-10-2-1-3-11(6-10)21-5-4-19/h1-3,6-8,20H,5,9H2.
What are the key properties of 2-[3-[(4-bromo-2,5-difluoroanilino)methyl]phenoxy]acetonitrile?
2-[3-[(4-bromo-2,5-difluoroanilino)methyl]phenoxy]acetonitrile has a molecular weight of 353.17 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-bromo-2,5-difluoroanilino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 107609882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).