3,3,3-trifluoro-2-[[(3-nitrophenyl)methylamino]methyl]propanenitrile

C11H10F3N3O2 — CID 103367236

IUPAC3,3,3-trifluoro-2-[[(3-nitrophenyl)methylamino]methyl]propanenitrile
SMILESN#CC(CNCc1cccc([N+](=O)[O-])c1)C(F)(F)F
InChIInChI=1S/C11H10F3N3O2/c12-11(13,14)9(5-15)7-16-6-8-2-1-3-10(4-8)17(18)19/h1-4,9,16H,6-7H2
InChIKeyAOTINNRLWGSHCG-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.39
Rot. Bonds5

About 3,3,3-trifluoro-2-[[(3-nitrophenyl)methylamino]methyl]propanenitrile

3,3,3-trifluoro-2-[[(3-nitrophenyl)methylamino]methyl]propanenitrile (PubChem CID 103367236) has the molecular formula C11H10F3N3O2 and a molecular weight of 273.21 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(3-nitrophenyl)methylamino]methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(3-nitrophenyl)methylamino]methyl]propanenitrile
PubChem CID103367236
Molecular FormulaC11H10F3N3O2
Molecular Weight273.21 g/mol
Exact Mass273.07
IUPAC Name3,3,3-trifluoro-2-[[(3-nitrophenyl)methylamino]methyl]propanenitrile
SMILESN#CC(CNCc1cccc([N+](=O)[O-])c1)C(F)(F)F
InChIInChI=1S/C11H10F3N3O2/c12-11(13,14)9(5-15)7-16-6-8-2-1-3-10(4-8)17(18)19/h1-4,9,16H,6-7H2
InChIKeyAOTINNRLWGSHCG-UHFFFAOYSA-N
XLogP2.39
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.39
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

(2R)-3-[(3-nitrophenyl)methylamino]propane-1,2-diol
CID 96908585
(2R)-2-[(R)-methylsulfinyl]-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 97241565
N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 115584875
2-methyl-3-methylsulfanyl-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 63965278
N'-[(3-nitrophenyl)methyl]-2-propan-2-ylpropane-1,3-diamine
CID 107442158
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
N-[(4-fluoro-2-methylphenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 62503677
N-[(2-bromo-5-fluorophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 60962410
N-[(3-nitrophenyl)methyl]pent-4-yn-1-amine
CID 115656507
N-[(5-chloro-2-fluorophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 115762160
1-(2-chlorophenyl)-2-[(3-nitrophenyl)methylamino]ethanol
CID 62505763
1-(furan-2-yl)-2-[(3-nitrophenyl)methylamino]ethanol
CID 60760616

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(3-nitrophenyl)methylamino]methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[[(3-nitrophenyl)methylamino]methyl]propanenitrile (CID 103367236) is 3,3,3-trifluoro-2-[[(3-nitrophenyl)methylamino]methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(3-nitrophenyl)methylamino]methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[[(3-nitrophenyl)methylamino]methyl]propanenitrile is N#CC(CNCc1cccc([N+](=O)[O-])c1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[(3-nitrophenyl)methylamino]methyl]propanenitrile?
The InChIKey is AOTINNRLWGSHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O2/c12-11(13,14)9(5-15)7-16-6-8-2-1-3-10(4-8)17(18)19/h1-4,9,16H,6-7H2.
What are the key properties of 3,3,3-trifluoro-2-[[(3-nitrophenyl)methylamino]methyl]propanenitrile?
3,3,3-trifluoro-2-[[(3-nitrophenyl)methylamino]methyl]propanenitrile has a molecular weight of 273.21 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[(3-nitrophenyl)methylamino]methyl]propanenitrile is sourced from PubChem (CID 103367236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).