1-(2-azidopropan-2-yl)-2-methyl-4-(trifluoromethyl)benzene

C11H12F3N3 — CID 122549957

IUPAC1-(2-azidopropan-2-yl)-2-methyl-4-(trifluoromethyl)benzene
SMILESCc1cc(C(F)(F)F)ccc1C(C)(C)N=[N+]=[N-]
InChIInChI=1S/C11H12F3N3/c1-7-6-8(11(12,13)14)4-5-9(7)10(2,3)16-17-15/h4-6H,1-3H3
InChIKeyZHWMGDJMAYXCDW-UHFFFAOYSA-N
MW243.23 g/mol
LogP4.56
Rot. Bonds2

About 1-(2-azidopropan-2-yl)-2-methyl-4-(trifluoromethyl)benzene

1-(2-azidopropan-2-yl)-2-methyl-4-(trifluoromethyl)benzene (PubChem CID 122549957) has the molecular formula C11H12F3N3 and a molecular weight of 243.23 g/mol. Its IUPAC name is 1-(2-azidopropan-2-yl)-2-methyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(2-azidopropan-2-yl)-2-methyl-4-(trifluoromethyl)benzene
PubChem CID122549957
Molecular FormulaC11H12F3N3
Molecular Weight243.23 g/mol
Exact Mass243.10
IUPAC Name1-(2-azidopropan-2-yl)-2-methyl-4-(trifluoromethyl)benzene
SMILESCc1cc(C(F)(F)F)ccc1C(C)(C)N=[N+]=[N-]
InChIInChI=1S/C11H12F3N3/c1-7-6-8(11(12,13)14)4-5-9(7)10(2,3)16-17-15/h4-6H,1-3H3
InChIKeyZHWMGDJMAYXCDW-UHFFFAOYSA-N
XLogP4.56
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 54.56
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 1-(2-azidopropan-2-yl)-2-methyl-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(2-azidopropan-2-yl)-2-methyl-4-(trifluoromethyl)benzene (CID 122549957) is 1-(2-azidopropan-2-yl)-2-methyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(2-azidopropan-2-yl)-2-methyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(2-azidopropan-2-yl)-2-methyl-4-(trifluoromethyl)benzene is Cc1cc(C(F)(F)F)ccc1C(C)(C)N=[N+]=[N-].
What is the InChIKey of 1-(2-azidopropan-2-yl)-2-methyl-4-(trifluoromethyl)benzene?
The InChIKey is ZHWMGDJMAYXCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3/c1-7-6-8(11(12,13)14)4-5-9(7)10(2,3)16-17-15/h4-6H,1-3H3.
What are the key properties of 1-(2-azidopropan-2-yl)-2-methyl-4-(trifluoromethyl)benzene?
1-(2-azidopropan-2-yl)-2-methyl-4-(trifluoromethyl)benzene has a molecular weight of 243.23 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azidopropan-2-yl)-2-methyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 122549957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).