4-[[(3,4,5-trifluorophenyl)methylamino]methyl]benzonitrile

C15H11F3N2 — CID 63052744

IUPAC4-[[(3,4,5-trifluorophenyl)methylamino]methyl]benzonitrile
SMILESN#Cc1ccc(CNCc2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C15H11F3N2/c16-13-5-12(6-14(17)15(13)18)9-20-8-11-3-1-10(7-19)2-4-11/h1-6,20H,8-9H2
InChIKeyNIDFSKIZEIKVCY-UHFFFAOYSA-N
MW276.26 g/mol
LogP3.27
Rot. Bonds4

About 4-[[(3,4,5-trifluorophenyl)methylamino]methyl]benzonitrile

4-[[(3,4,5-trifluorophenyl)methylamino]methyl]benzonitrile (PubChem CID 63052744) has the molecular formula C15H11F3N2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 4-[[(3,4,5-trifluorophenyl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3,4,5-trifluorophenyl)methylamino]methyl]benzonitrile
PubChem CID63052744
Molecular FormulaC15H11F3N2
Molecular Weight276.26 g/mol
Exact Mass276.09
IUPAC Name4-[[(3,4,5-trifluorophenyl)methylamino]methyl]benzonitrile
SMILESN#Cc1ccc(CNCc2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C15H11F3N2/c16-13-5-12(6-14(17)15(13)18)9-20-8-11-3-1-10(7-19)2-4-11/h1-6,20H,8-9H2
InChIKeyNIDFSKIZEIKVCY-UHFFFAOYSA-N
XLogP3.27
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811
4-[(2,3,5,6-tetrafluoroanilino)methyl]benzonitrile
CID 107643632
4-[[(4-hydroxyphenyl)methylamino]methyl]benzonitrile
CID 60776871
4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]benzonitrile
CID 112606585
4-[[(4-tert-butylphenyl)methylamino]methyl]benzonitrile
CID 60776869
3-fluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]benzonitrile
CID 114331852
3-fluoro-4-[[(4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 28575352
4-[[(4-fluorophenyl)methylamino]methyl]-3-methylbenzonitrile
CID 114479694
3-[[(3-fluoro-4-methylphenyl)methylamino]methyl]benzonitrile
CID 60711205
4-[[(3-chloro-4-methylphenyl)methylamino]methyl]benzonitrile
CID 106816587
4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]benzonitrile
CID 28643577
4-[(chloroamino)methyl]benzonitrile;hydrate
CID 142785100

Frequently Asked Questions

What is the IUPAC name of 4-[[(3,4,5-trifluorophenyl)methylamino]methyl]benzonitrile?
The IUPAC name of 4-[[(3,4,5-trifluorophenyl)methylamino]methyl]benzonitrile (CID 63052744) is 4-[[(3,4,5-trifluorophenyl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(3,4,5-trifluorophenyl)methylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[(3,4,5-trifluorophenyl)methylamino]methyl]benzonitrile is N#Cc1ccc(CNCc2cc(F)c(F)c(F)c2)cc1.
What is the InChIKey of 4-[[(3,4,5-trifluorophenyl)methylamino]methyl]benzonitrile?
The InChIKey is NIDFSKIZEIKVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2/c16-13-5-12(6-14(17)15(13)18)9-20-8-11-3-1-10(7-19)2-4-11/h1-6,20H,8-9H2.
What are the key properties of 4-[[(3,4,5-trifluorophenyl)methylamino]methyl]benzonitrile?
4-[[(3,4,5-trifluorophenyl)methylamino]methyl]benzonitrile has a molecular weight of 276.26 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,4,5-trifluorophenyl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 63052744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).