2-[4-[(3,4,5-trifluorophenyl)methylamino]phenoxy]acetonitrile

C15H11F3N2O — CID 63051864

IUPAC2-[4-[(3,4,5-trifluorophenyl)methylamino]phenoxy]acetonitrile
SMILESN#CCOc1ccc(NCc2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C15H11F3N2O/c16-13-7-10(8-14(17)15(13)18)9-20-11-1-3-12(4-2-11)21-6-5-19/h1-4,7-8,20H,6,9H2
InChIKeyWPIIBOAKRCYGMX-UHFFFAOYSA-N
MW292.26 g/mol
LogP3.62
Rot. Bonds5

About 2-[4-[(3,4,5-trifluorophenyl)methylamino]phenoxy]acetonitrile

2-[4-[(3,4,5-trifluorophenyl)methylamino]phenoxy]acetonitrile (PubChem CID 63051864) has the molecular formula C15H11F3N2O and a molecular weight of 292.26 g/mol. Its IUPAC name is 2-[4-[(3,4,5-trifluorophenyl)methylamino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(3,4,5-trifluorophenyl)methylamino]phenoxy]acetonitrile
PubChem CID63051864
Molecular FormulaC15H11F3N2O
Molecular Weight292.26 g/mol
Exact Mass292.08
IUPAC Name2-[4-[(3,4,5-trifluorophenyl)methylamino]phenoxy]acetonitrile
SMILESN#CCOc1ccc(NCc2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C15H11F3N2O/c16-13-7-10(8-14(17)15(13)18)9-20-11-1-3-12(4-2-11)21-6-5-19/h1-4,7-8,20H,6,9H2
InChIKeyWPIIBOAKRCYGMX-UHFFFAOYSA-N
XLogP3.62
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(3,5-difluoroanilino)methyl]phenoxy]acetonitrile
CID 43764961
2-[4-[(4-chloro-3-fluoroanilino)methyl]phenoxy]acetonitrile
CID 43786107
4-propan-2-yloxy-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 63052213
2-[4-[(4-propylanilino)methyl]phenoxy]acetonitrile
CID 43769041
2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile
CID 60871975
2-[4-[(4-nitrophenyl)methylamino]phenoxy]acetonitrile
CID 28653376
2-[4-[(1-ethylpyrrol-3-yl)methylamino]phenoxy]acetonitrile
CID 66399036
2-[4-[(3-bromo-4-methoxyphenyl)methylamino]phenoxy]acetonitrile
CID 43231775
2-chloro-5-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile
CID 43781724
2-[4-[[3-(cyanomethoxy)phenyl]methylamino]phenyl]acetonitrile
CID 43786394
2-[4-(2,2-dimethylpropylamino)phenoxy]acetonitrile
CID 61324519
2-[3-[(4-ethylanilino)methyl]phenoxy]acetonitrile
CID 43764258

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4,5-trifluorophenyl)methylamino]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(3,4,5-trifluorophenyl)methylamino]phenoxy]acetonitrile (CID 63051864) is 2-[4-[(3,4,5-trifluorophenyl)methylamino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(3,4,5-trifluorophenyl)methylamino]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(3,4,5-trifluorophenyl)methylamino]phenoxy]acetonitrile is N#CCOc1ccc(NCc2cc(F)c(F)c(F)c2)cc1.
What is the InChIKey of 2-[4-[(3,4,5-trifluorophenyl)methylamino]phenoxy]acetonitrile?
The InChIKey is WPIIBOAKRCYGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O/c16-13-7-10(8-14(17)15(13)18)9-20-11-1-3-12(4-2-11)21-6-5-19/h1-4,7-8,20H,6,9H2.
What are the key properties of 2-[4-[(3,4,5-trifluorophenyl)methylamino]phenoxy]acetonitrile?
2-[4-[(3,4,5-trifluorophenyl)methylamino]phenoxy]acetonitrile has a molecular weight of 292.26 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4,5-trifluorophenyl)methylamino]phenoxy]acetonitrile is sourced from PubChem (CID 63051864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).