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

C11H10F3N5 — CID 66190469

IUPAC2-(3-azidopropylamino)-2-(3,4,5-trifluorophenyl)acetonitrile
SMILESN#CC(NCCCN=[N+]=[N-])c1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H10F3N5/c12-8-4-7(5-9(13)11(8)14)10(6-15)17-2-1-3-18-19-16/h4-5,10,17H,1-3H2
InChIKeyCDHMQOMBJHERQT-UHFFFAOYSA-N
MW269.23 g/mol
LogP2.96
Rot. Bonds6

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

2-(3-azidopropylamino)-2-(3,4,5-trifluorophenyl)acetonitrile (PubChem CID 66190469) has the molecular formula C11H10F3N5 and a molecular weight of 269.23 g/mol. Its IUPAC name is 2-(3-azidopropylamino)-2-(3,4,5-trifluorophenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-azidopropylamino)-2-(3,4,5-trifluorophenyl)acetonitrile
PubChem CID66190469
Molecular FormulaC11H10F3N5
Molecular Weight269.23 g/mol
Exact Mass269.09
IUPAC Name2-(3-azidopropylamino)-2-(3,4,5-trifluorophenyl)acetonitrile
SMILESN#CC(NCCCN=[N+]=[N-])c1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H10F3N5/c12-8-4-7(5-9(13)11(8)14)10(6-15)17-2-1-3-18-19-16/h4-5,10,17H,1-3H2
InChIKeyCDHMQOMBJHERQT-UHFFFAOYSA-N
XLogP2.96
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 52.96
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-azidopropylamino)-2-(3,4,5-trifluorophenyl)acetonitrile?
The IUPAC name of 2-(3-azidopropylamino)-2-(3,4,5-trifluorophenyl)acetonitrile (CID 66190469) is 2-(3-azidopropylamino)-2-(3,4,5-trifluorophenyl)acetonitrile.
What is the SMILES notation for 2-(3-azidopropylamino)-2-(3,4,5-trifluorophenyl)acetonitrile?
The canonical SMILES for 2-(3-azidopropylamino)-2-(3,4,5-trifluorophenyl)acetonitrile is N#CC(NCCCN=[N+]=[N-])c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-(3-azidopropylamino)-2-(3,4,5-trifluorophenyl)acetonitrile?
The InChIKey is CDHMQOMBJHERQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N5/c12-8-4-7(5-9(13)11(8)14)10(6-15)17-2-1-3-18-19-16/h4-5,10,17H,1-3H2.
What are the key properties of 2-(3-azidopropylamino)-2-(3,4,5-trifluorophenyl)acetonitrile?
2-(3-azidopropylamino)-2-(3,4,5-trifluorophenyl)acetonitrile has a molecular weight of 269.23 g/mol, XLogP of 2.96, 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-(3,4,5-trifluorophenyl)acetonitrile is sourced from PubChem (CID 66190469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).