1-azido-3-[[4-(trifluoromethyl)phenyl]methyl]benzene

C14H10F3N3 — CID 164883914

IUPAC1-azido-3-[[4-(trifluoromethyl)phenyl]methyl]benzene
SMILES[N-]=[N+]=Nc1cccc(Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C14H10F3N3/c15-14(16,17)12-6-4-10(5-7-12)8-11-2-1-3-13(9-11)19-20-18/h1-7,9H,8H2
InChIKeySXALBPHTRGBNQC-UHFFFAOYSA-N
MW277.25 g/mol
LogP5.24
Rot. Bonds3

About 1-azido-3-[[4-(trifluoromethyl)phenyl]methyl]benzene

1-azido-3-[[4-(trifluoromethyl)phenyl]methyl]benzene (PubChem CID 164883914) has the molecular formula C14H10F3N3 and a molecular weight of 277.25 g/mol. Its IUPAC name is 1-azido-3-[[4-(trifluoromethyl)phenyl]methyl]benzene.

Molecular Properties

Compound Name1-azido-3-[[4-(trifluoromethyl)phenyl]methyl]benzene
PubChem CID164883914
Molecular FormulaC14H10F3N3
Molecular Weight277.25 g/mol
Exact Mass277.08
IUPAC Name1-azido-3-[[4-(trifluoromethyl)phenyl]methyl]benzene
SMILES[N-]=[N+]=Nc1cccc(Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C14H10F3N3/c15-14(16,17)12-6-4-10(5-7-12)8-11-2-1-3-13(9-11)19-20-18/h1-7,9H,8H2
InChIKeySXALBPHTRGBNQC-UHFFFAOYSA-N
XLogP5.24
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.25
LogP ≤ 55.24
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-[[4-(trifluoromethyl)phenyl]methyl]benzene?
The IUPAC name of 1-azido-3-[[4-(trifluoromethyl)phenyl]methyl]benzene (CID 164883914) is 1-azido-3-[[4-(trifluoromethyl)phenyl]methyl]benzene.
What is the SMILES notation for 1-azido-3-[[4-(trifluoromethyl)phenyl]methyl]benzene?
The canonical SMILES for 1-azido-3-[[4-(trifluoromethyl)phenyl]methyl]benzene is [N-]=[N+]=Nc1cccc(Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 1-azido-3-[[4-(trifluoromethyl)phenyl]methyl]benzene?
The InChIKey is SXALBPHTRGBNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3/c15-14(16,17)12-6-4-10(5-7-12)8-11-2-1-3-13(9-11)19-20-18/h1-7,9H,8H2.
What are the key properties of 1-azido-3-[[4-(trifluoromethyl)phenyl]methyl]benzene?
1-azido-3-[[4-(trifluoromethyl)phenyl]methyl]benzene has a molecular weight of 277.25 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-3-[[4-(trifluoromethyl)phenyl]methyl]benzene is sourced from PubChem (CID 164883914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).