2-(3-azidoprop-1-enyl)-1-methyl-4-(trifluoromethyl)benzene

C11H10F3N3 — CID 169462191

IUPAC2-(3-azidoprop-1-enyl)-1-methyl-4-(trifluoromethyl)benzene
SMILESCc1ccc(C(F)(F)F)cc1C=CCN=[N+]=[N-]
InChIInChI=1S/C11H10F3N3/c1-8-4-5-10(11(12,13)14)7-9(8)3-2-6-16-17-15/h2-5,7H,6H2,1H3
InChIKeyBJOLJGGIRCXFDM-UHFFFAOYSA-N
MW241.22 g/mol
LogP4.34
Rot. Bonds3

About 2-(3-azidoprop-1-enyl)-1-methyl-4-(trifluoromethyl)benzene

2-(3-azidoprop-1-enyl)-1-methyl-4-(trifluoromethyl)benzene (PubChem CID 169462191) has the molecular formula C11H10F3N3 and a molecular weight of 241.22 g/mol. Its IUPAC name is 2-(3-azidoprop-1-enyl)-1-methyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-(3-azidoprop-1-enyl)-1-methyl-4-(trifluoromethyl)benzene
PubChem CID169462191
Molecular FormulaC11H10F3N3
Molecular Weight241.22 g/mol
Exact Mass241.08
IUPAC Name2-(3-azidoprop-1-enyl)-1-methyl-4-(trifluoromethyl)benzene
SMILESCc1ccc(C(F)(F)F)cc1C=CCN=[N+]=[N-]
InChIInChI=1S/C11H10F3N3/c1-8-4-5-10(11(12,13)14)7-9(8)3-2-6-16-17-15/h2-5,7H,6H2,1H3
InChIKeyBJOLJGGIRCXFDM-UHFFFAOYSA-N
XLogP4.34
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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 2-(3-azidoprop-1-enyl)-1-methyl-4-(trifluoromethyl)benzene?
The IUPAC name of 2-(3-azidoprop-1-enyl)-1-methyl-4-(trifluoromethyl)benzene (CID 169462191) is 2-(3-azidoprop-1-enyl)-1-methyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-(3-azidoprop-1-enyl)-1-methyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-(3-azidoprop-1-enyl)-1-methyl-4-(trifluoromethyl)benzene is Cc1ccc(C(F)(F)F)cc1C=CCN=[N+]=[N-].
What is the InChIKey of 2-(3-azidoprop-1-enyl)-1-methyl-4-(trifluoromethyl)benzene?
The InChIKey is BJOLJGGIRCXFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3/c1-8-4-5-10(11(12,13)14)7-9(8)3-2-6-16-17-15/h2-5,7H,6H2,1H3.
What are the key properties of 2-(3-azidoprop-1-enyl)-1-methyl-4-(trifluoromethyl)benzene?
2-(3-azidoprop-1-enyl)-1-methyl-4-(trifluoromethyl)benzene has a molecular weight of 241.22 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azidoprop-1-enyl)-1-methyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 169462191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).