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

C15H12F2N2O — CID 43764961

IUPAC2-[4-[(3,5-difluoroanilino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(CNc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C15H12F2N2O/c16-12-7-13(17)9-14(8-12)19-10-11-1-3-15(4-2-11)20-6-5-18/h1-4,7-9,19H,6,10H2
InChIKeyZPLFIZZDXFKGPU-UHFFFAOYSA-N
MW274.27 g/mol
LogP3.48
Rot. Bonds5

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

2-[4-[(3,5-difluoroanilino)methyl]phenoxy]acetonitrile (PubChem CID 43764961) has the molecular formula C15H12F2N2O and a molecular weight of 274.27 g/mol. Its IUPAC name is 2-[4-[(3,5-difluoroanilino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(3,5-difluoroanilino)methyl]phenoxy]acetonitrile
PubChem CID43764961
Molecular FormulaC15H12F2N2O
Molecular Weight274.27 g/mol
Exact Mass274.09
IUPAC Name2-[4-[(3,5-difluoroanilino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(CNc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C15H12F2N2O/c16-12-7-13(17)9-14(8-12)19-10-11-1-3-15(4-2-11)20-6-5-18/h1-4,7-9,19H,6,10H2
InChIKeyZPLFIZZDXFKGPU-UHFFFAOYSA-N
XLogP3.48
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(3,4,5-trifluorophenyl)methylamino]phenoxy]acetonitrile
CID 63051864
2-[4-[(4-chloro-3-fluoroanilino)methyl]phenoxy]acetonitrile
CID 43786107
2-chloro-5-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile
CID 43781724
2-[4-[(4-propylanilino)methyl]phenoxy]acetonitrile
CID 43769041
2-[4-[(4-nitrophenyl)methylamino]phenoxy]acetonitrile
CID 28653376
2-[4-[[(1-methylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile
CID 43776610
2-[4-[(3-bromo-4-methoxyphenyl)methylamino]phenoxy]acetonitrile
CID 43231775
2-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile
CID 43762348
3-[[4-(cyanomethoxy)phenyl]methylamino]propanenitrile
CID 43221535
2-[4-[(4-bromo-2-methylanilino)methyl]phenoxy]acetonitrile
CID 43758770
2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile
CID 60871975
2-[4-[[(2-fluorophenyl)methylamino]methyl]phenoxy]acetonitrile
CID 43221050

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-difluoroanilino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(3,5-difluoroanilino)methyl]phenoxy]acetonitrile (CID 43764961) is 2-[4-[(3,5-difluoroanilino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(3,5-difluoroanilino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(3,5-difluoroanilino)methyl]phenoxy]acetonitrile is N#CCOc1ccc(CNc2cc(F)cc(F)c2)cc1.
What is the InChIKey of 2-[4-[(3,5-difluoroanilino)methyl]phenoxy]acetonitrile?
The InChIKey is ZPLFIZZDXFKGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O/c16-12-7-13(17)9-14(8-12)19-10-11-1-3-15(4-2-11)20-6-5-18/h1-4,7-9,19H,6,10H2.
What are the key properties of 2-[4-[(3,5-difluoroanilino)methyl]phenoxy]acetonitrile?
2-[4-[(3,5-difluoroanilino)methyl]phenoxy]acetonitrile has a molecular weight of 274.27 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5-difluoroanilino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 43764961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).