2-azido-1,3,5-tris(trifluoromethyl)benzene

C9H2F9N3 — CID 154016237

IUPAC2-azido-1,3,5-tris(trifluoromethyl)benzene
SMILES[N-]=[N+]=Nc1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C9H2F9N3/c10-7(11,12)3-1-4(8(13,14)15)6(20-21-19)5(2-3)9(16,17)18/h1-2H
InChIKeyIBIBAQKUNUNGDK-UHFFFAOYSA-N
MW323.12 g/mol
LogP5.68
Rot. Bonds1

About 2-azido-1,3,5-tris(trifluoromethyl)benzene

2-azido-1,3,5-tris(trifluoromethyl)benzene (PubChem CID 154016237) has the molecular formula C9H2F9N3 and a molecular weight of 323.12 g/mol. Its IUPAC name is 2-azido-1,3,5-tris(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-azido-1,3,5-tris(trifluoromethyl)benzene
PubChem CID154016237
Molecular FormulaC9H2F9N3
Molecular Weight323.12 g/mol
Exact Mass323.01
IUPAC Name2-azido-1,3,5-tris(trifluoromethyl)benzene
SMILES[N-]=[N+]=Nc1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C9H2F9N3/c10-7(11,12)3-1-4(8(13,14)15)6(20-21-19)5(2-3)9(16,17)18/h1-2H
InChIKeyIBIBAQKUNUNGDK-UHFFFAOYSA-N
XLogP5.68
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.12
LogP ≤ 55.68
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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Related Compounds

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CID 23461157
2-azido-4-(trifluoromethyl)phenol
CID 118418215
1-azido-2,3,4,5,6-pentakis(trifluoromethyl)benzene
CID 151989480
2-fluoro-1,3,5-tris(trifluoromethyl)benzene
CID 12503713
2-azido-1-chloro-3-nitro-5-(trifluoromethyl)benzene
CID 152639889
3-azido-N,N-dimethyl-2,6-dinitro-4-(trifluoromethyl)aniline
CID 12895354
2-azido-5-[4-(trifluoromethyl)phenyl]benzonitrile
CID 59293548
4-azido-1-chloro-2-(trifluoromethyl)benzene
CID 43154616
1-(2-azidoethyl)-3,5-bis(trifluoromethyl)benzene
CID 71419492
2-azido-1,3-dichloro-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
CID 86675636
2-sulfanyl-3,5-bis(trifluoromethyl)phenol
CID 119023054
1-azido-3-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 164883914

Frequently Asked Questions

What is the IUPAC name of 2-azido-1,3,5-tris(trifluoromethyl)benzene?
The IUPAC name of 2-azido-1,3,5-tris(trifluoromethyl)benzene (CID 154016237) is 2-azido-1,3,5-tris(trifluoromethyl)benzene.
What is the SMILES notation for 2-azido-1,3,5-tris(trifluoromethyl)benzene?
The canonical SMILES for 2-azido-1,3,5-tris(trifluoromethyl)benzene is [N-]=[N+]=Nc1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 2-azido-1,3,5-tris(trifluoromethyl)benzene?
The InChIKey is IBIBAQKUNUNGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2F9N3/c10-7(11,12)3-1-4(8(13,14)15)6(20-21-19)5(2-3)9(16,17)18/h1-2H.
What are the key properties of 2-azido-1,3,5-tris(trifluoromethyl)benzene?
2-azido-1,3,5-tris(trifluoromethyl)benzene has a molecular weight of 323.12 g/mol, XLogP of 5.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1,3,5-tris(trifluoromethyl)benzene is sourced from PubChem (CID 154016237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).