2-(3-azidopropylamino)-2-[2-(trifluoromethyl)phenyl]acetonitrile

C12H12F3N5 — CID 66190462

IUPAC2-(3-azidopropylamino)-2-[2-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CC(NCCCN=[N+]=[N-])c1ccccc1C(F)(F)F
InChIInChI=1S/C12H12F3N5/c13-12(14,15)10-5-2-1-4-9(10)11(8-16)18-6-3-7-19-20-17/h1-2,4-5,11,18H,3,6-7H2
InChIKeyZLPUWRLNNNVSQS-UHFFFAOYSA-N
MW283.26 g/mol
LogP3.56
Rot. Bonds6

About 2-(3-azidopropylamino)-2-[2-(trifluoromethyl)phenyl]acetonitrile

2-(3-azidopropylamino)-2-[2-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 66190462) has the molecular formula C12H12F3N5 and a molecular weight of 283.26 g/mol. Its IUPAC name is 2-(3-azidopropylamino)-2-[2-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-(3-azidopropylamino)-2-[2-(trifluoromethyl)phenyl]acetonitrile
PubChem CID66190462
Molecular FormulaC12H12F3N5
Molecular Weight283.26 g/mol
Exact Mass283.10
IUPAC Name2-(3-azidopropylamino)-2-[2-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CC(NCCCN=[N+]=[N-])c1ccccc1C(F)(F)F
InChIInChI=1S/C12H12F3N5/c13-12(14,15)10-5-2-1-4-9(10)11(8-16)18-6-3-7-19-20-17/h1-2,4-5,11,18H,3,6-7H2
InChIKeyZLPUWRLNNNVSQS-UHFFFAOYSA-N
XLogP3.56
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.26
LogP ≤ 53.56
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(3-azidopropylamino)-2-(2-methylphenyl)acetonitrile
CID 66189672
2-(3-azidopropylamino)-2-(2-cyclopropylphenyl)acetonitrile
CID 79982652
2-(3-azidopropylamino)-2-(5-chloro-2-fluorophenyl)acetonitrile
CID 114843593
2-(3-azidopropylamino)-2-(2,3-dimethoxyphenyl)acetonitrile
CID 66188693
2-[(2-azidoethylamino)-cyanomethyl]benzonitrile
CID 107936421
2-(3-azidopropylamino)-2-(4-bromo-2-fluorophenyl)acetonitrile
CID 66188503
2-(3-azidopropylamino)-2-[4-(trifluoromethoxy)phenyl]acetonitrile
CID 66189490
3-[(3-azidopropylamino)-cyanomethyl]benzonitrile
CID 66189683
2-(3-azidopropylamino)-2-(5-chloroquinolin-8-yl)acetonitrile
CID 115959603
2-(3-azidopropylamino)-2-(3,4,5-trifluorophenyl)acetonitrile
CID 66190469
2-(3-azidopropylamino)-2-(3-hydroxyphenyl)acetonitrile
CID 66189085
2-(3-azidopropylamino)-2-(3-chlorophenyl)acetonitrile
CID 66189089

Frequently Asked Questions

What is the IUPAC name of 2-(3-azidopropylamino)-2-[2-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-(3-azidopropylamino)-2-[2-(trifluoromethyl)phenyl]acetonitrile (CID 66190462) is 2-(3-azidopropylamino)-2-[2-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-(3-azidopropylamino)-2-[2-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-(3-azidopropylamino)-2-[2-(trifluoromethyl)phenyl]acetonitrile is N#CC(NCCCN=[N+]=[N-])c1ccccc1C(F)(F)F.
What is the InChIKey of 2-(3-azidopropylamino)-2-[2-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is ZLPUWRLNNNVSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5/c13-12(14,15)10-5-2-1-4-9(10)11(8-16)18-6-3-7-19-20-17/h1-2,4-5,11,18H,3,6-7H2.
What are the key properties of 2-(3-azidopropylamino)-2-[2-(trifluoromethyl)phenyl]acetonitrile?
2-(3-azidopropylamino)-2-[2-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 283.26 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azidopropylamino)-2-[2-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 66190462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).