3-(4-azidobut-1-enyl)-5-(trifluoromethyl)benzonitrile

C12H9F3N4 — CID 170486143

IUPAC3-(4-azidobut-1-enyl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C=CCCN=[N+]=[N-])cc(C(F)(F)F)c1
InChIInChI=1S/C12H9F3N4/c13-12(14,15)11-6-9(5-10(7-11)8-16)3-1-2-4-18-19-17/h1,3,5-7H,2,4H2
InChIKeyFYQLYKDIKVZQTG-UHFFFAOYSA-N
MW266.23 g/mol
LogP4.29
Rot. Bonds4

About 3-(4-azidobut-1-enyl)-5-(trifluoromethyl)benzonitrile

3-(4-azidobut-1-enyl)-5-(trifluoromethyl)benzonitrile (PubChem CID 170486143) has the molecular formula C12H9F3N4 and a molecular weight of 266.23 g/mol. Its IUPAC name is 3-(4-azidobut-1-enyl)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-(4-azidobut-1-enyl)-5-(trifluoromethyl)benzonitrile
PubChem CID170486143
Molecular FormulaC12H9F3N4
Molecular Weight266.23 g/mol
Exact Mass266.08
IUPAC Name3-(4-azidobut-1-enyl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C=CCCN=[N+]=[N-])cc(C(F)(F)F)c1
InChIInChI=1S/C12H9F3N4/c13-12(14,15)11-6-9(5-10(7-11)8-16)3-1-2-4-18-19-17/h1,3,5-7H,2,4H2
InChIKeyFYQLYKDIKVZQTG-UHFFFAOYSA-N
XLogP4.29
TPSA72.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 3-(4-azidobut-1-enyl)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-(4-azidobut-1-enyl)-5-(trifluoromethyl)benzonitrile (CID 170486143) is 3-(4-azidobut-1-enyl)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-(4-azidobut-1-enyl)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-(4-azidobut-1-enyl)-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C=CCCN=[N+]=[N-])cc(C(F)(F)F)c1.
What is the InChIKey of 3-(4-azidobut-1-enyl)-5-(trifluoromethyl)benzonitrile?
The InChIKey is FYQLYKDIKVZQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4/c13-12(14,15)11-6-9(5-10(7-11)8-16)3-1-2-4-18-19-17/h1,3,5-7H,2,4H2.
What are the key properties of 3-(4-azidobut-1-enyl)-5-(trifluoromethyl)benzonitrile?
3-(4-azidobut-1-enyl)-5-(trifluoromethyl)benzonitrile has a molecular weight of 266.23 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-azidobut-1-enyl)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 170486143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).