2-azido-4-(difluoromethoxy)-1-(trifluoromethyl)benzene

C8H4F5N3O — CID 150240652

IUPAC2-azido-4-(difluoromethoxy)-1-(trifluoromethyl)benzene
SMILES[N-]=[N+]=Nc1cc(OC(F)F)ccc1C(F)(F)F
InChIInChI=1S/C8H4F5N3O/c9-7(10)17-4-1-2-5(8(11,12)13)6(3-4)15-16-14/h1-3,7H
InChIKeyFXLNADGEYJCLKR-UHFFFAOYSA-N
MW253.13 g/mol
LogP4.25
Rot. Bonds3

About 2-azido-4-(difluoromethoxy)-1-(trifluoromethyl)benzene

2-azido-4-(difluoromethoxy)-1-(trifluoromethyl)benzene (PubChem CID 150240652) has the molecular formula C8H4F5N3O and a molecular weight of 253.13 g/mol. Its IUPAC name is 2-azido-4-(difluoromethoxy)-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-azido-4-(difluoromethoxy)-1-(trifluoromethyl)benzene
PubChem CID150240652
Molecular FormulaC8H4F5N3O
Molecular Weight253.13 g/mol
Exact Mass253.03
IUPAC Name2-azido-4-(difluoromethoxy)-1-(trifluoromethyl)benzene
SMILES[N-]=[N+]=Nc1cc(OC(F)F)ccc1C(F)(F)F
InChIInChI=1S/C8H4F5N3O/c9-7(10)17-4-1-2-5(8(11,12)13)6(3-4)15-16-14/h1-3,7H
InChIKeyFXLNADGEYJCLKR-UHFFFAOYSA-N
XLogP4.25
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.13
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-azido-4-(difluoromethoxy)-1-(trifluoromethyl)benzene?
The IUPAC name of 2-azido-4-(difluoromethoxy)-1-(trifluoromethyl)benzene (CID 150240652) is 2-azido-4-(difluoromethoxy)-1-(trifluoromethyl)benzene.
What is the SMILES notation for 2-azido-4-(difluoromethoxy)-1-(trifluoromethyl)benzene?
The canonical SMILES for 2-azido-4-(difluoromethoxy)-1-(trifluoromethyl)benzene is [N-]=[N+]=Nc1cc(OC(F)F)ccc1C(F)(F)F.
What is the InChIKey of 2-azido-4-(difluoromethoxy)-1-(trifluoromethyl)benzene?
The InChIKey is FXLNADGEYJCLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F5N3O/c9-7(10)17-4-1-2-5(8(11,12)13)6(3-4)15-16-14/h1-3,7H.
What are the key properties of 2-azido-4-(difluoromethoxy)-1-(trifluoromethyl)benzene?
2-azido-4-(difluoromethoxy)-1-(trifluoromethyl)benzene has a molecular weight of 253.13 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-4-(difluoromethoxy)-1-(trifluoromethyl)benzene is sourced from PubChem (CID 150240652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).