2-azido-5-[4-(trifluoromethyl)phenyl]benzonitrile

C14H7F3N4 — CID 59293548

IUPAC2-azido-5-[4-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-c2ccc(C(F)(F)F)cc2)ccc1N=[N+]=[N-]
InChIInChI=1S/C14H7F3N4/c15-14(16,17)12-4-1-9(2-5-12)10-3-6-13(20-21-19)11(7-10)8-18/h1-7H
InChIKeyKGHYJNQJFNTPOP-UHFFFAOYSA-N
MW288.23 g/mol
LogP5.19
Rot. Bonds2

About 2-azido-5-[4-(trifluoromethyl)phenyl]benzonitrile

2-azido-5-[4-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 59293548) has the molecular formula C14H7F3N4 and a molecular weight of 288.23 g/mol. Its IUPAC name is 2-azido-5-[4-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-azido-5-[4-(trifluoromethyl)phenyl]benzonitrile
PubChem CID59293548
Molecular FormulaC14H7F3N4
Molecular Weight288.23 g/mol
Exact Mass288.06
IUPAC Name2-azido-5-[4-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-c2ccc(C(F)(F)F)cc2)ccc1N=[N+]=[N-]
InChIInChI=1S/C14H7F3N4/c15-14(16,17)12-4-1-9(2-5-12)10-3-6-13(20-21-19)11(7-10)8-18/h1-7H
InChIKeyKGHYJNQJFNTPOP-UHFFFAOYSA-N
XLogP5.19
TPSA72.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.23
LogP ≤ 55.19
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

2-hydroxy-4-[4-(trifluoromethyl)phenyl]benzonitrile
CID 53220126
2-methoxy-4-[4-(trifluoromethyl)phenyl]benzonitrile
CID 67980772
2-azido-4-fluorobenzonitrile
CID 151067663
2-azido-4-(trifluoromethyl)phenol
CID 118418215
2-(difluoromethoxy)-4-[4-(trifluoromethyl)phenyl]benzonitrile
CID 175686575
2-azido-4-fluoro-3-(trifluoromethyl)benzonitrile
CID 169325570
2-(benzylamino)-5-[4-(trifluoromethyl)phenyl]benzonitrile
CID 69108068
2-azido-1-(4-phenylphenoxy)-4-(trifluoromethyl)benzene
CID 169325187
2-azido-1,3,5-tris(trifluoromethyl)benzene
CID 154016237
3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]benzonitrile
CID 165437699
1-azido-2-fluoro-4-(trifluoromethyl)benzene;2-fluoro-4-(trifluoromethyl)aniline;methane
CID 163916671
2-azido-4-methylbenzonitrile
CID 80583819

Frequently Asked Questions

What is the IUPAC name of 2-azido-5-[4-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2-azido-5-[4-(trifluoromethyl)phenyl]benzonitrile (CID 59293548) is 2-azido-5-[4-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2-azido-5-[4-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2-azido-5-[4-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(-c2ccc(C(F)(F)F)cc2)ccc1N=[N+]=[N-].
What is the InChIKey of 2-azido-5-[4-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is KGHYJNQJFNTPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3N4/c15-14(16,17)12-4-1-9(2-5-12)10-3-6-13(20-21-19)11(7-10)8-18/h1-7H.
What are the key properties of 2-azido-5-[4-(trifluoromethyl)phenyl]benzonitrile?
2-azido-5-[4-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 288.23 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-5-[4-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 59293548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).