1-(1-diazoethyl)-2-(difluoromethoxy)benzene

C9H8F2N2O — CID 156625220

IUPAC1-(1-diazoethyl)-2-(difluoromethoxy)benzene
SMILESCC(=[N+]=[N-])c1ccccc1OC(F)F
InChIInChI=1S/C9H8F2N2O/c1-6(13-12)7-4-2-3-5-8(7)14-9(10)11/h2-5,9H,1H3
InChIKeyKASGGOVDESIQAO-UHFFFAOYSA-N
MW198.17 g/mol
LogP2.33
Rot. Bonds3

About 1-(1-diazoethyl)-2-(difluoromethoxy)benzene

1-(1-diazoethyl)-2-(difluoromethoxy)benzene (PubChem CID 156625220) has the molecular formula C9H8F2N2O and a molecular weight of 198.17 g/mol. Its IUPAC name is 1-(1-diazoethyl)-2-(difluoromethoxy)benzene.

Molecular Properties

Compound Name1-(1-diazoethyl)-2-(difluoromethoxy)benzene
PubChem CID156625220
Molecular FormulaC9H8F2N2O
Molecular Weight198.17 g/mol
Exact Mass198.06
IUPAC Name1-(1-diazoethyl)-2-(difluoromethoxy)benzene
SMILESCC(=[N+]=[N-])c1ccccc1OC(F)F
InChIInChI=1S/C9H8F2N2O/c1-6(13-12)7-4-2-3-5-8(7)14-9(10)11/h2-5,9H,1H3
InChIKeyKASGGOVDESIQAO-UHFFFAOYSA-N
XLogP2.33
TPSA45.63 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

(Z)-4-[2-(difluoromethoxy)phenyl]pent-3-en-2-ol
CID 103971139
3-[2-(difluoromethoxy)phenyl]but-2-enenitrile
CID 76915986
3-[2-(difluoromethoxy)phenyl]-2-fluorobut-2-enoic acid
CID 79728817
2-(difluoromethoxy)-N-methylbenzamide;ethane
CID 155585824
2-(difluoromethoxy)-N-ethylbenzamide
CID 60644731
N-[(2S)-1-amino-1-oxopropan-2-yl]-2-(difluoromethoxy)benzamide
CID 95577209
1-[3-(difluoromethoxy)-2-methylphenyl]ethanone
CID 70867743
[(Z)-1-[2-(difluoromethoxy)phenyl]ethylideneamino]urea
CID 9017353
[1-[2-(difluoromethoxy)phenyl]ethylideneamino]thiourea
CID 76872298
1-[2-(difluoromethoxy)phenyl]-4-methylpentan-1-one
CID 114966814
3-chloro-1-[2-(difluoromethoxy)phenyl]propan-1-one
CID 175668326
2-[2-(difluoromethoxy)benzoyl]propanedinitrile
CID 112732107

Frequently Asked Questions

What is the IUPAC name of 1-(1-diazoethyl)-2-(difluoromethoxy)benzene?
The IUPAC name of 1-(1-diazoethyl)-2-(difluoromethoxy)benzene (CID 156625220) is 1-(1-diazoethyl)-2-(difluoromethoxy)benzene.
What is the SMILES notation for 1-(1-diazoethyl)-2-(difluoromethoxy)benzene?
The canonical SMILES for 1-(1-diazoethyl)-2-(difluoromethoxy)benzene is CC(=[N+]=[N-])c1ccccc1OC(F)F.
What is the InChIKey of 1-(1-diazoethyl)-2-(difluoromethoxy)benzene?
The InChIKey is KASGGOVDESIQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O/c1-6(13-12)7-4-2-3-5-8(7)14-9(10)11/h2-5,9H,1H3.
What are the key properties of 1-(1-diazoethyl)-2-(difluoromethoxy)benzene?
1-(1-diazoethyl)-2-(difluoromethoxy)benzene has a molecular weight of 198.17 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-diazoethyl)-2-(difluoromethoxy)benzene is sourced from PubChem (CID 156625220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).