2-(3-azidopropylamino)-2-[4-(trifluoromethoxy)phenyl]acetonitrile

C12H12F3N5O — CID 66189490

IUPAC2-(3-azidopropylamino)-2-[4-(trifluoromethoxy)phenyl]acetonitrile
SMILESN#CC(NCCCN=[N+]=[N-])c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H12F3N5O/c13-12(14,15)21-10-4-2-9(3-5-10)11(8-16)18-6-1-7-19-20-17/h2-5,11,18H,1,6-7H2
InChIKeyQCLXCDFCOOCTRA-UHFFFAOYSA-N
MW299.26 g/mol
LogP3.44
Rot. Bonds7

About 2-(3-azidopropylamino)-2-[4-(trifluoromethoxy)phenyl]acetonitrile

2-(3-azidopropylamino)-2-[4-(trifluoromethoxy)phenyl]acetonitrile (PubChem CID 66189490) has the molecular formula C12H12F3N5O and a molecular weight of 299.26 g/mol. Its IUPAC name is 2-(3-azidopropylamino)-2-[4-(trifluoromethoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-(3-azidopropylamino)-2-[4-(trifluoromethoxy)phenyl]acetonitrile
PubChem CID66189490
Molecular FormulaC12H12F3N5O
Molecular Weight299.26 g/mol
Exact Mass299.10
IUPAC Name2-(3-azidopropylamino)-2-[4-(trifluoromethoxy)phenyl]acetonitrile
SMILESN#CC(NCCCN=[N+]=[N-])c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H12F3N5O/c13-12(14,15)21-10-4-2-9(3-5-10)11(8-16)18-6-1-7-19-20-17/h2-5,11,18H,1,6-7H2
InChIKeyQCLXCDFCOOCTRA-UHFFFAOYSA-N
XLogP3.44
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 2-(3-azidopropylamino)-2-[4-(trifluoromethoxy)phenyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-azidopropylamino)-2-(3,4-dimethylphenyl)acetonitrile
CID 66190070
2-(3-azidopropylamino)-2-(3,4,5-trifluorophenyl)acetonitrile
CID 66190469
2-(3-azidopropylamino)-2-[2-(trifluoromethyl)phenyl]acetonitrile
CID 66190462
3-[(3-azidopropylamino)-cyanomethyl]benzonitrile
CID 66189683
4-[(2-azidoethylamino)-cyanomethyl]benzonitrile
CID 66188603
2-(3-azidopropylamino)-2-(3-hydroxyphenyl)acetonitrile
CID 66189085
2-(3-azidopropylamino)-2-(3-chlorophenyl)acetonitrile
CID 66189089
(2R)-2-[3-[[(S)-cyano-(4-methoxyphenyl)methyl]amino]propylamino]-2-(4-methoxyphenyl)acetonitrile
CID 92533323
2-(3-azidopropylamino)-2-(2-methylphenyl)acetonitrile
CID 66189672
2-(3-azidopropylamino)-2-(4-bromo-2-fluorophenyl)acetonitrile
CID 66188503
2-(2-azidoethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile
CID 66190376
2-(3-azidopropylamino)-2-(2,3-dimethoxyphenyl)acetonitrile
CID 66188693

Frequently Asked Questions

What is the IUPAC name of 2-(3-azidopropylamino)-2-[4-(trifluoromethoxy)phenyl]acetonitrile?
The IUPAC name of 2-(3-azidopropylamino)-2-[4-(trifluoromethoxy)phenyl]acetonitrile (CID 66189490) is 2-(3-azidopropylamino)-2-[4-(trifluoromethoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-(3-azidopropylamino)-2-[4-(trifluoromethoxy)phenyl]acetonitrile?
The canonical SMILES for 2-(3-azidopropylamino)-2-[4-(trifluoromethoxy)phenyl]acetonitrile is N#CC(NCCCN=[N+]=[N-])c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-(3-azidopropylamino)-2-[4-(trifluoromethoxy)phenyl]acetonitrile?
The InChIKey is QCLXCDFCOOCTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5O/c13-12(14,15)21-10-4-2-9(3-5-10)11(8-16)18-6-1-7-19-20-17/h2-5,11,18H,1,6-7H2.
What are the key properties of 2-(3-azidopropylamino)-2-[4-(trifluoromethoxy)phenyl]acetonitrile?
2-(3-azidopropylamino)-2-[4-(trifluoromethoxy)phenyl]acetonitrile has a molecular weight of 299.26 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azidopropylamino)-2-[4-(trifluoromethoxy)phenyl]acetonitrile is sourced from PubChem (CID 66189490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).