(1-diazo-2,2,2-trifluoroethyl)benzene

C8H5F3N2 — CID 11830127

IUPAC(1-diazo-2,2,2-trifluoroethyl)benzene
SMILES[N-]=[N+]=C(c1ccccc1)C(F)(F)F
InChIInChI=1S/C8H5F3N2/c9-8(10,11)7(13-12)6-4-2-1-3-5-6/h1-5H
InChIKeyPFAJYVGLAPJBAG-UHFFFAOYSA-N
MW186.14 g/mol
LogP2.27
Rot. Bonds1

About (1-diazo-2,2,2-trifluoroethyl)benzene

(1-diazo-2,2,2-trifluoroethyl)benzene (PubChem CID 11830127) has the molecular formula C8H5F3N2 and a molecular weight of 186.14 g/mol. Its IUPAC name is (1-diazo-2,2,2-trifluoroethyl)benzene.

Molecular Properties

Compound Name(1-diazo-2,2,2-trifluoroethyl)benzene
PubChem CID11830127
Molecular FormulaC8H5F3N2
Molecular Weight186.14 g/mol
Exact Mass186.04
IUPAC Name(1-diazo-2,2,2-trifluoroethyl)benzene
SMILES[N-]=[N+]=C(c1ccccc1)C(F)(F)F
InChIInChI=1S/C8H5F3N2/c9-8(10,11)7(13-12)6-4-2-1-3-5-6/h1-5H
InChIKeyPFAJYVGLAPJBAG-UHFFFAOYSA-N
XLogP2.27
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.14
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-diazo-2,2,2-trifluoroethyl)benzene?
The IUPAC name of (1-diazo-2,2,2-trifluoroethyl)benzene (CID 11830127) is (1-diazo-2,2,2-trifluoroethyl)benzene.
What is the SMILES notation for (1-diazo-2,2,2-trifluoroethyl)benzene?
The canonical SMILES for (1-diazo-2,2,2-trifluoroethyl)benzene is [N-]=[N+]=C(c1ccccc1)C(F)(F)F.
What is the InChIKey of (1-diazo-2,2,2-trifluoroethyl)benzene?
The InChIKey is PFAJYVGLAPJBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2/c9-8(10,11)7(13-12)6-4-2-1-3-5-6/h1-5H.
What are the key properties of (1-diazo-2,2,2-trifluoroethyl)benzene?
(1-diazo-2,2,2-trifluoroethyl)benzene has a molecular weight of 186.14 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1-diazo-2,2,2-trifluoroethyl)benzene is sourced from PubChem (CID 11830127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).