2-(2-azidoethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile

C10H8F3N5 — CID 66190376

IUPAC2-(2-azidoethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile
SMILESN#CC(NCCN=[N+]=[N-])c1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H8F3N5/c11-7-3-6(4-8(12)10(7)13)9(5-14)16-1-2-17-18-15/h3-4,9,16H,1-2H2
InChIKeyVLJOOEOCXQQYIP-UHFFFAOYSA-N
MW255.20 g/mol
LogP2.57
Rot. Bonds5

About 2-(2-azidoethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile

2-(2-azidoethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile (PubChem CID 66190376) has the molecular formula C10H8F3N5 and a molecular weight of 255.20 g/mol. Its IUPAC name is 2-(2-azidoethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-azidoethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile
PubChem CID66190376
Molecular FormulaC10H8F3N5
Molecular Weight255.20 g/mol
Exact Mass255.07
IUPAC Name2-(2-azidoethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile
SMILESN#CC(NCCN=[N+]=[N-])c1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H8F3N5/c11-7-3-6(4-8(12)10(7)13)9(5-14)16-1-2-17-18-15/h3-4,9,16H,1-2H2
InChIKeyVLJOOEOCXQQYIP-UHFFFAOYSA-N
XLogP2.57
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-(2-azidoethylamino)-2-(3,4,5-trifluorophenyl)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-(3,4,5-trifluorophenyl)acetonitrile
CID 66190469
4-[(2-azidoethylamino)-cyanomethyl]benzonitrile
CID 66188603
2-(2-azidoethylamino)-2-(3-hydroxyphenyl)acetonitrile
CID 66188798
2-(2-azidoethylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile
CID 66188791
2-(2,2,2-trifluoroethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile
CID 63078195
2-(2-azidoethylamino)-2-(7-chloro-1,3-benzodioxol-5-yl)acetonitrile
CID 66189988
2-(2-azidoethylamino)-2-(7-bromo-1,3-benzodioxol-5-yl)acetonitrile
CID 66189379
2-(3-azidopropylamino)-2-(5-chloro-2-fluorophenyl)acetonitrile
CID 114843593
2-(3-azidopropylamino)-2-(3,4-dimethylphenyl)acetonitrile
CID 66190070
2-(3-azidopropylamino)-2-(4-bromo-2-fluorophenyl)acetonitrile
CID 66188503
3-[(3-azidopropylamino)-cyanomethyl]benzonitrile
CID 66189683
2-[(2-azidoethylamino)-cyanomethyl]benzonitrile
CID 107936421

Frequently Asked Questions

What is the IUPAC name of 2-(2-azidoethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile?
The IUPAC name of 2-(2-azidoethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile (CID 66190376) is 2-(2-azidoethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile.
What is the SMILES notation for 2-(2-azidoethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile?
The canonical SMILES for 2-(2-azidoethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile is N#CC(NCCN=[N+]=[N-])c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-(2-azidoethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile?
The InChIKey is VLJOOEOCXQQYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N5/c11-7-3-6(4-8(12)10(7)13)9(5-14)16-1-2-17-18-15/h3-4,9,16H,1-2H2.
What are the key properties of 2-(2-azidoethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile?
2-(2-azidoethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile has a molecular weight of 255.20 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azidoethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile is sourced from PubChem (CID 66190376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).