1-(1-diazo-2,2,2-trifluoroethyl)-4-methylbenzene

C9H7F3N2 — CID 14874565

IUPAC1-(1-diazo-2,2,2-trifluoroethyl)-4-methylbenzene
SMILESCc1ccc(C(=[N+]=[N-])C(F)(F)F)cc1
InChIInChI=1S/C9H7F3N2/c1-6-2-4-7(5-3-6)8(14-13)9(10,11)12/h2-5H,1H3
InChIKeyGCYALTUVMDUVKD-UHFFFAOYSA-N
MW200.16 g/mol
LogP2.58
Rot. Bonds1

About 1-(1-diazo-2,2,2-trifluoroethyl)-4-methylbenzene

1-(1-diazo-2,2,2-trifluoroethyl)-4-methylbenzene (PubChem CID 14874565) has the molecular formula C9H7F3N2 and a molecular weight of 200.16 g/mol. Its IUPAC name is 1-(1-diazo-2,2,2-trifluoroethyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(1-diazo-2,2,2-trifluoroethyl)-4-methylbenzene
PubChem CID14874565
Molecular FormulaC9H7F3N2
Molecular Weight200.16 g/mol
Exact Mass200.06
IUPAC Name1-(1-diazo-2,2,2-trifluoroethyl)-4-methylbenzene
SMILESCc1ccc(C(=[N+]=[N-])C(F)(F)F)cc1
InChIInChI=1S/C9H7F3N2/c1-6-2-4-7(5-3-6)8(14-13)9(10,11)12/h2-5H,1H3
InChIKeyGCYALTUVMDUVKD-UHFFFAOYSA-N
XLogP2.58
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.16
LogP ≤ 52.58
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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Related Compounds

1,1'-(Diazomethylene)bis(benzene)
CID 61230
2-[1-(4-Methylphenyl)ethylideneamino]guanidine
CID 2831841
1-(4-Fluorophenyl)ethanone [1-(4-fluorophenyl)ethylidene]hydrazone
CID 5394703
4-Methylacetophenone azine
CID 9575479
2,2,2-Trifluoro-1-phenylethan-1-imine
CID 12219781
(1E)-1-(4-methylphenyl)ethanone hydrazone
CID 9677142
N-(2,2,2-trifluoro-1-phenylethylidene)hydroxylamine
CID 6537078
Benzene, (1-diazo-2,2,2-trifluoroethyl)-
CID 11830127
(Z)-N-chloro-2,2,2-trifluoro-1-phenylethanimine
CID 12653243
1-p-Tolylethanimine
CID 290601
2,2,2-Trifluoro-1-phenyl-ethanone oxime
CID 604931
N-{1-[4-(Trifluoromethyl)phenyl]ethylidene}hydroxylamine
CID 5959048

Frequently Asked Questions

What is the IUPAC name of 1-(1-diazo-2,2,2-trifluoroethyl)-4-methylbenzene?
The IUPAC name of 1-(1-diazo-2,2,2-trifluoroethyl)-4-methylbenzene (CID 14874565) is 1-(1-diazo-2,2,2-trifluoroethyl)-4-methylbenzene.
What is the SMILES notation for 1-(1-diazo-2,2,2-trifluoroethyl)-4-methylbenzene?
The canonical SMILES for 1-(1-diazo-2,2,2-trifluoroethyl)-4-methylbenzene is Cc1ccc(C(=[N+]=[N-])C(F)(F)F)cc1.
What is the InChIKey of 1-(1-diazo-2,2,2-trifluoroethyl)-4-methylbenzene?
The InChIKey is GCYALTUVMDUVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2/c1-6-2-4-7(5-3-6)8(14-13)9(10,11)12/h2-5H,1H3.
What are the key properties of 1-(1-diazo-2,2,2-trifluoroethyl)-4-methylbenzene?
1-(1-diazo-2,2,2-trifluoroethyl)-4-methylbenzene has a molecular weight of 200.16 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-diazo-2,2,2-trifluoroethyl)-4-methylbenzene is sourced from PubChem (CID 14874565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).