3-(hydrazinylmethyl)benzonitrile;2,2,2-trifluoroacetic acid

C10H10F3N3O2 — CID 68662259

IUPAC3-(hydrazinylmethyl)benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(CNN)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H9N3.C2HF3O2/c9-5-7-2-1-3-8(4-7)6-11-10;3-2(4,5)1(6)7/h1-4,11H,6,10H2;(H,6,7)
InChIKeyDOLQWILXTVZDAR-UHFFFAOYSA-N
MW261.20 g/mol
LogP1.15
Rot. Bonds2

About 3-(hydrazinylmethyl)benzonitrile;2,2,2-trifluoroacetic acid

3-(hydrazinylmethyl)benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 68662259) has the molecular formula C10H10F3N3O2 and a molecular weight of 261.20 g/mol. Its IUPAC name is 3-(hydrazinylmethyl)benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(hydrazinylmethyl)benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID68662259
Molecular FormulaC10H10F3N3O2
Molecular Weight261.20 g/mol
Exact Mass261.07
IUPAC Name3-(hydrazinylmethyl)benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(CNN)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H9N3.C2HF3O2/c9-5-7-2-1-3-8(4-7)6-11-10;3-2(4,5)1(6)7/h1-4,11H,6,10H2;(H,6,7)
InChIKeyDOLQWILXTVZDAR-UHFFFAOYSA-N
XLogP1.15
TPSA99.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-cyanophenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid
CID 158626969
3-[(3-cyanophenyl)methylamino]-2,2-dimethylpropanoic acid
CID 79623839
3-[[[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 146133712
2-cyano-N-[(3-cyanophenyl)methyl]-2-methylpropanamide
CID 61059964
2-[(3-cyanophenyl)methylcarbamoylamino]acetic acid
CID 16795379
4-amino-2-[(3-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 62315154
2-amino-N-[(3-cyanophenyl)methyl]-3,3-dimethylbutanamide
CID 76887376
N-[(3-cyanophenyl)methyl]butanamide
CID 47161651
3,5-diamino-N-[(3-cyanophenyl)methyl]benzamide
CID 61103321
N-[(3-cyanophenyl)methyl]-2-methyl-2-(methylamino)propanamide
CID 62847791
5-[(3-cyanophenyl)methylamino]furan-2-carboxylic acid
CID 62312630
(3-cyanophenyl)methanesulfonohydrazide
CID 43476897

Frequently Asked Questions

What is the IUPAC name of 3-(hydrazinylmethyl)benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(hydrazinylmethyl)benzonitrile;2,2,2-trifluoroacetic acid (CID 68662259) is 3-(hydrazinylmethyl)benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(hydrazinylmethyl)benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(hydrazinylmethyl)benzonitrile;2,2,2-trifluoroacetic acid is N#Cc1cccc(CNN)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(hydrazinylmethyl)benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is DOLQWILXTVZDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3.C2HF3O2/c9-5-7-2-1-3-8(4-7)6-11-10;3-2(4,5)1(6)7/h1-4,11H,6,10H2;(H,6,7).
What are the key properties of 3-(hydrazinylmethyl)benzonitrile;2,2,2-trifluoroacetic acid?
3-(hydrazinylmethyl)benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 261.20 g/mol, XLogP of 1.15, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydrazinylmethyl)benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68662259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).