2-azido-4-fluoro-3-(trifluoromethyl)benzonitrile

C8H2F4N4 — CID 169325570

IUPAC2-azido-4-fluoro-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(F)c(C(F)(F)F)c1N=[N+]=[N-]
InChIInChI=1S/C8H2F4N4/c9-5-2-1-4(3-13)7(15-16-14)6(5)8(10,11)12/h1-2H
InChIKeyWYNOQEJLTCUNGP-UHFFFAOYSA-N
MW230.12 g/mol
LogP3.66
Rot. Bonds1

About 2-azido-4-fluoro-3-(trifluoromethyl)benzonitrile

2-azido-4-fluoro-3-(trifluoromethyl)benzonitrile (PubChem CID 169325570) has the molecular formula C8H2F4N4 and a molecular weight of 230.12 g/mol. Its IUPAC name is 2-azido-4-fluoro-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-azido-4-fluoro-3-(trifluoromethyl)benzonitrile
PubChem CID169325570
Molecular FormulaC8H2F4N4
Molecular Weight230.12 g/mol
Exact Mass230.02
IUPAC Name2-azido-4-fluoro-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(F)c(C(F)(F)F)c1N=[N+]=[N-]
InChIInChI=1S/C8H2F4N4/c9-5-2-1-4(3-13)7(15-16-14)6(5)8(10,11)12/h1-2H
InChIKeyWYNOQEJLTCUNGP-UHFFFAOYSA-N
XLogP3.66
TPSA72.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.12
LogP ≤ 53.66
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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Related Compounds

1-azido-2,3,4,5,6-pentakis(trifluoromethyl)benzene
CID 151989480
3-chloro-4-fluoro-2-(trifluoromethyl)benzonitrile
CID 131093510
2-azido-4-fluorobenzonitrile
CID 151067663
2-azido-5-[4-(trifluoromethyl)phenyl]benzonitrile
CID 59293548
2-hydroxy-3,4-bis(trifluoromethyl)benzonitrile
CID 134639144
4-bromo-2-fluoro-3-(trifluoromethyl)benzonitrile
CID 131354783
2-azido-4-methylbenzonitrile
CID 80583819
2-azido-4-(trifluoromethyl)phenol
CID 118418215
2-(2,5-difluorophenoxy)-5-(trifluoromethyl)benzonitrile
CID 63269377
1-azido-4-bromo-3-fluoro-2-(trifluoromethyl)benzene
CID 169326651
3-bromo-6-fluoro-2-(trifluoromethyl)benzonitrile
CID 131335396
2-(5-bromo-2-fluorophenoxy)-5-(trifluoromethyl)benzonitrile
CID 114672339

Frequently Asked Questions

What is the IUPAC name of 2-azido-4-fluoro-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-azido-4-fluoro-3-(trifluoromethyl)benzonitrile (CID 169325570) is 2-azido-4-fluoro-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-azido-4-fluoro-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-azido-4-fluoro-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(F)c(C(F)(F)F)c1N=[N+]=[N-].
What is the InChIKey of 2-azido-4-fluoro-3-(trifluoromethyl)benzonitrile?
The InChIKey is WYNOQEJLTCUNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F4N4/c9-5-2-1-4(3-13)7(15-16-14)6(5)8(10,11)12/h1-2H.
What are the key properties of 2-azido-4-fluoro-3-(trifluoromethyl)benzonitrile?
2-azido-4-fluoro-3-(trifluoromethyl)benzonitrile has a molecular weight of 230.12 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-4-fluoro-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 169325570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).