1-(1-azidoethyl)-2,3-difluoro-4-(trifluoromethyl)benzene

C9H6F5N3 — CID 122549966

IUPAC1-(1-azidoethyl)-2,3-difluoro-4-(trifluoromethyl)benzene
SMILESCC(N=[N+]=[N-])c1ccc(C(F)(F)F)c(F)c1F
InChIInChI=1S/C9H6F5N3/c1-4(16-17-15)5-2-3-6(9(12,13)14)8(11)7(5)10/h2-4H,1H3
InChIKeyDMWNFHJSGBNZSM-UHFFFAOYSA-N
MW251.16 g/mol
LogP4.35
Rot. Bonds2

About 1-(1-azidoethyl)-2,3-difluoro-4-(trifluoromethyl)benzene

1-(1-azidoethyl)-2,3-difluoro-4-(trifluoromethyl)benzene (PubChem CID 122549966) has the molecular formula C9H6F5N3 and a molecular weight of 251.16 g/mol. Its IUPAC name is 1-(1-azidoethyl)-2,3-difluoro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(1-azidoethyl)-2,3-difluoro-4-(trifluoromethyl)benzene
PubChem CID122549966
Molecular FormulaC9H6F5N3
Molecular Weight251.16 g/mol
Exact Mass251.05
IUPAC Name1-(1-azidoethyl)-2,3-difluoro-4-(trifluoromethyl)benzene
SMILESCC(N=[N+]=[N-])c1ccc(C(F)(F)F)c(F)c1F
InChIInChI=1S/C9H6F5N3/c1-4(16-17-15)5-2-3-6(9(12,13)14)8(11)7(5)10/h2-4H,1H3
InChIKeyDMWNFHJSGBNZSM-UHFFFAOYSA-N
XLogP4.35
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 54.35
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-(1-azidoethyl)-2,3-difluoro-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(1-azidoethyl)-2,3-difluoro-4-(trifluoromethyl)benzene (CID 122549966) is 1-(1-azidoethyl)-2,3-difluoro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(1-azidoethyl)-2,3-difluoro-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(1-azidoethyl)-2,3-difluoro-4-(trifluoromethyl)benzene is CC(N=[N+]=[N-])c1ccc(C(F)(F)F)c(F)c1F.
What is the InChIKey of 1-(1-azidoethyl)-2,3-difluoro-4-(trifluoromethyl)benzene?
The InChIKey is DMWNFHJSGBNZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F5N3/c1-4(16-17-15)5-2-3-6(9(12,13)14)8(11)7(5)10/h2-4H,1H3.
What are the key properties of 1-(1-azidoethyl)-2,3-difluoro-4-(trifluoromethyl)benzene?
1-(1-azidoethyl)-2,3-difluoro-4-(trifluoromethyl)benzene has a molecular weight of 251.16 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azidoethyl)-2,3-difluoro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 122549966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).