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

C15H11F3N2O — CID 62815711

IUPAC2-[3-[(2,4,5-trifluoroanilino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1cccc(CNc2cc(F)c(F)cc2F)c1
InChIInChI=1S/C15H11F3N2O/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
InChIKeyYYPWNORJUAAXNZ-UHFFFAOYSA-N
MW292.26 g/mol
LogP3.62
Rot. Bonds5

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

2-[3-[(2,4,5-trifluoroanilino)methyl]phenoxy]acetonitrile (PubChem CID 62815711) has the molecular formula C15H11F3N2O and a molecular weight of 292.26 g/mol. Its IUPAC name is 2-[3-[(2,4,5-trifluoroanilino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[(2,4,5-trifluoroanilino)methyl]phenoxy]acetonitrile
PubChem CID62815711
Molecular FormulaC15H11F3N2O
Molecular Weight292.26 g/mol
Exact Mass292.08
IUPAC Name2-[3-[(2,4,5-trifluoroanilino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1cccc(CNc2cc(F)c(F)cc2F)c1
InChIInChI=1S/C15H11F3N2O/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
InChIKeyYYPWNORJUAAXNZ-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': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(4-bromo-2,5-difluoroanilino)methyl]phenoxy]acetonitrile
CID 107609882
4-chloro-2-[[3-(cyanomethoxy)phenyl]methylamino]benzonitrile
CID 43780518
2-[3-[[(6-fluoro-2-pyridinyl)amino]methyl]phenoxy]acetonitrile
CID 115625315
2-[3-[(2-ethylanilino)methyl]phenoxy]acetonitrile
CID 43764488
2-[3-[(2-bromo-3-chloroanilino)methyl]phenoxy]acetonitrile
CID 103478348
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
2-[3-[[3-(hydroxymethyl)anilino]methyl]phenoxy]acetonitrile
CID 43784672
2-[3-[(4-ethylanilino)methyl]phenoxy]acetonitrile
CID 43764258

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,4,5-trifluoroanilino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[(2,4,5-trifluoroanilino)methyl]phenoxy]acetonitrile (CID 62815711) is 2-[3-[(2,4,5-trifluoroanilino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[(2,4,5-trifluoroanilino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[(2,4,5-trifluoroanilino)methyl]phenoxy]acetonitrile is N#CCOc1cccc(CNc2cc(F)c(F)cc2F)c1.
What is the InChIKey of 2-[3-[(2,4,5-trifluoroanilino)methyl]phenoxy]acetonitrile?
The InChIKey is YYPWNORJUAAXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O/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-[(2,4,5-trifluoroanilino)methyl]phenoxy]acetonitrile?
2-[3-[(2,4,5-trifluoroanilino)methyl]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-[3-[(2,4,5-trifluoroanilino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 62815711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).