3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile

C15H10F3N3O2 — CID 43025683

IUPAC3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10F3N3O2/c16-15(17,18)12-3-1-2-11(6-12)9-20-13-5-4-10(8-19)7-14(13)21(22)23/h1-7,20H,9H2
InChIKeyPAFQDZBYXUJRMP-UHFFFAOYSA-N
MW321.26 g/mol
LogP4.10
Rot. Bonds4

About 3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile

3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile (PubChem CID 43025683) has the molecular formula C15H10F3N3O2 and a molecular weight of 321.26 g/mol. Its IUPAC name is 3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile.

Molecular Properties

Compound Name3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile
PubChem CID43025683
Molecular FormulaC15H10F3N3O2
Molecular Weight321.26 g/mol
Exact Mass321.07
IUPAC Name3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10F3N3O2/c16-15(17,18)12-3-1-2-11(6-12)9-20-13-5-4-10(8-19)7-14(13)21(22)23/h1-7,20H,9H2
InChIKeyPAFQDZBYXUJRMP-UHFFFAOYSA-N
XLogP4.10
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[3-(trifluoromethyl)phenyl]methylamino]benzene-1,3-dicarbonitrile
CID 174921966
3-nitro-4-(pyridin-4-ylmethylamino)benzonitrile
CID 43395203
3-[(4,5-dimethyl-2-nitroanilino)methyl]benzonitrile
CID 62099106
4-[(2,3-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile
CID 78965081
5-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile
CID 107926869
3-nitro-4-(2,2,3,3-tetrafluoropropylamino)benzonitrile
CID 106293770
4-[(1-methylpyrrol-3-yl)methylamino]-3-nitrobenzonitrile
CID 79036356
4-[(5-bromothiophen-3-yl)methylamino]-3-nitrobenzonitrile
CID 47185045
4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzonitrile
CID 133411413
3-nitro-4-(1H-pyrrol-2-ylmethylamino)benzonitrile
CID 78965595
3-[(5-chloro-2-nitroanilino)methyl]benzonitrile
CID 43686029
(1R,2R,6R,7R)-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124775115

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile?
The IUPAC name of 3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile (CID 43025683) is 3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile.
What is the SMILES notation for 3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile?
The canonical SMILES for 3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile is N#Cc1ccc(NCc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile?
The InChIKey is PAFQDZBYXUJRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O2/c16-15(17,18)12-3-1-2-11(6-12)9-20-13-5-4-10(8-19)7-14(13)21(22)23/h1-7,20H,9H2.
What are the key properties of 3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile?
3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile has a molecular weight of 321.26 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile is sourced from PubChem (CID 43025683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).