5-nitro-2-[2-(trifluoromethoxy)phenyl]benzonitrile

C14H7F3N2O3 — CID 171663241

IUPAC5-nitro-2-[2-(trifluoromethoxy)phenyl]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1-c1ccccc1OC(F)(F)F
InChIInChI=1S/C14H7F3N2O3/c15-14(16,17)22-13-4-2-1-3-12(13)11-6-5-10(19(20)21)7-9(11)8-18/h1-7H
InChIKeyRHQAGUPBCIJCJC-UHFFFAOYSA-N
MW308.22 g/mol
LogP4.03
Rot. Bonds3

About 5-nitro-2-[2-(trifluoromethoxy)phenyl]benzonitrile

5-nitro-2-[2-(trifluoromethoxy)phenyl]benzonitrile (PubChem CID 171663241) has the molecular formula C14H7F3N2O3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 5-nitro-2-[2-(trifluoromethoxy)phenyl]benzonitrile.

Molecular Properties

Compound Name5-nitro-2-[2-(trifluoromethoxy)phenyl]benzonitrile
PubChem CID171663241
Molecular FormulaC14H7F3N2O3
Molecular Weight308.22 g/mol
Exact Mass308.04
IUPAC Name5-nitro-2-[2-(trifluoromethoxy)phenyl]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1-c1ccccc1OC(F)(F)F
InChIInChI=1S/C14H7F3N2O3/c15-14(16,17)22-13-4-2-1-3-12(13)11-6-5-10(19(20)21)7-9(11)8-18/h1-7H
InChIKeyRHQAGUPBCIJCJC-UHFFFAOYSA-N
XLogP4.03
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]-1-propan-2-ylpyrazole
CID 71286142
2-methoxy-4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyridine
CID 71286121
5-nitro-2-[2-(trifluoromethoxy)phenyl]pyridine
CID 71283944
2-chloro-5-nitro-3-[2-(trifluoromethoxy)phenyl]pyridine
CID 119022402
1-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]benzene
CID 18785200
4-nitro-2-(trifluoromethoxy)aniline
CID 56973585
methyl 3-nitro-4-[2-(trifluoromethoxy)phenyl]benzoate
CID 134634430
2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzonitrile
CID 134628099
2-iodo-4-nitro-1-(trifluoromethoxy)benzene
CID 56604200
1-chloro-4-nitro-2-(trifluoromethoxy)benzene
CID 71669332
2-(5-chloro-2-fluorophenyl)-5-nitrobenzonitrile
CID 171663264
[4-nitro-2-(trifluoromethoxy)phenyl]methanol
CID 171028715

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[2-(trifluoromethoxy)phenyl]benzonitrile?
The IUPAC name of 5-nitro-2-[2-(trifluoromethoxy)phenyl]benzonitrile (CID 171663241) is 5-nitro-2-[2-(trifluoromethoxy)phenyl]benzonitrile.
What is the SMILES notation for 5-nitro-2-[2-(trifluoromethoxy)phenyl]benzonitrile?
The canonical SMILES for 5-nitro-2-[2-(trifluoromethoxy)phenyl]benzonitrile is N#Cc1cc([N+](=O)[O-])ccc1-c1ccccc1OC(F)(F)F.
What is the InChIKey of 5-nitro-2-[2-(trifluoromethoxy)phenyl]benzonitrile?
The InChIKey is RHQAGUPBCIJCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3N2O3/c15-14(16,17)22-13-4-2-1-3-12(13)11-6-5-10(19(20)21)7-9(11)8-18/h1-7H.
What are the key properties of 5-nitro-2-[2-(trifluoromethoxy)phenyl]benzonitrile?
5-nitro-2-[2-(trifluoromethoxy)phenyl]benzonitrile has a molecular weight of 308.22 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[2-(trifluoromethoxy)phenyl]benzonitrile is sourced from PubChem (CID 171663241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).