1-azido-3-methyl-5-(trifluoromethyl)benzene

C8H6F3N3 — CID 89331140

IUPAC1-azido-3-methyl-5-(trifluoromethyl)benzene
SMILESCc1cc(N=[N+]=[N-])cc(C(F)(F)F)c1
InChIInChI=1S/C8H6F3N3/c1-5-2-6(8(9,10)11)4-7(3-5)13-14-12/h2-4H,1H3
InChIKeyUSVBNCJFZCYEJV-UHFFFAOYSA-N
MW201.15 g/mol
LogP3.96
Rot. Bonds1

About 1-azido-3-methyl-5-(trifluoromethyl)benzene

1-azido-3-methyl-5-(trifluoromethyl)benzene (PubChem CID 89331140) has the molecular formula C8H6F3N3 and a molecular weight of 201.15 g/mol. Its IUPAC name is 1-azido-3-methyl-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-azido-3-methyl-5-(trifluoromethyl)benzene
PubChem CID89331140
Molecular FormulaC8H6F3N3
Molecular Weight201.15 g/mol
Exact Mass201.05
IUPAC Name1-azido-3-methyl-5-(trifluoromethyl)benzene
SMILESCc1cc(N=[N+]=[N-])cc(C(F)(F)F)c1
InChIInChI=1S/C8H6F3N3/c1-5-2-6(8(9,10)11)4-7(3-5)13-14-12/h2-4H,1H3
InChIKeyUSVBNCJFZCYEJV-UHFFFAOYSA-N
XLogP3.96
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.15
LogP ≤ 53.96
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-azido-3-methyl-5-(trifluoromethyl)benzene?
The IUPAC name of 1-azido-3-methyl-5-(trifluoromethyl)benzene (CID 89331140) is 1-azido-3-methyl-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-azido-3-methyl-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-azido-3-methyl-5-(trifluoromethyl)benzene is Cc1cc(N=[N+]=[N-])cc(C(F)(F)F)c1.
What is the InChIKey of 1-azido-3-methyl-5-(trifluoromethyl)benzene?
The InChIKey is USVBNCJFZCYEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3/c1-5-2-6(8(9,10)11)4-7(3-5)13-14-12/h2-4H,1H3.
What are the key properties of 1-azido-3-methyl-5-(trifluoromethyl)benzene?
1-azido-3-methyl-5-(trifluoromethyl)benzene has a molecular weight of 201.15 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-3-methyl-5-(trifluoromethyl)benzene is sourced from PubChem (CID 89331140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).