2-nitro-5-(trifluoromethoxy)benzonitrile

C8H3F3N2O3 — CID 45073540

IUPAC2-nitro-5-(trifluoromethoxy)benzonitrile
SMILESN#Cc1cc(OC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H3F3N2O3/c9-8(10,11)16-6-1-2-7(13(14)15)5(3-6)4-12/h1-3H
InChIKeySTFMZRHACYMUGG-UHFFFAOYSA-N
MW232.12 g/mol
LogP2.37
Rot. Bonds2

About 2-nitro-5-(trifluoromethoxy)benzonitrile

2-nitro-5-(trifluoromethoxy)benzonitrile (PubChem CID 45073540) has the molecular formula C8H3F3N2O3 and a molecular weight of 232.12 g/mol. Its IUPAC name is 2-nitro-5-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name2-nitro-5-(trifluoromethoxy)benzonitrile
PubChem CID45073540
Molecular FormulaC8H3F3N2O3
Molecular Weight232.12 g/mol
Exact Mass232.01
IUPAC Name2-nitro-5-(trifluoromethoxy)benzonitrile
SMILESN#Cc1cc(OC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H3F3N2O3/c9-8(10,11)16-6-1-2-7(13(14)15)5(3-6)4-12/h1-3H
InChIKeySTFMZRHACYMUGG-UHFFFAOYSA-N
XLogP2.37
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.12
LogP ≤ 52.37
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

2-nitro-5-(2,2,2-trifluoroethoxy)benzonitrile
CID 115501376
5-[4-(3-cyano-4-nitrophenoxy)phenoxy]-2-nitrobenzonitrile
CID 57110748
5-(2-methylbutan-2-yloxy)-2-nitrobenzonitrile
CID 113324293
2-methoxy-1-nitro-4-(trifluoromethoxy)benzene
CID 53417127
2-nitro-5-(trifluoromethoxy)benzaldehyde
CID 162535108
2-ethynyl-1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 176548437
2-hydroxy-5-(trifluoromethoxy)benzonitrile
CID 24721643
2-cyano-N-[2-nitro-4-(trifluoromethoxy)phenyl]acetamide
CID 168520063
2-nitro-1-[(E)-prop-1-enyl]-4-(trifluoromethoxy)benzene
CID 11817469
5-[(3,5-difluorophenyl)methoxy]-2-nitrobenzonitrile
CID 66996234
2-fluoro-4-(trifluoromethoxy)benzonitrile
CID 66523443
[2-nitro-4-(trifluoromethoxy)phenyl]hydrazine
CID 118835724

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(trifluoromethoxy)benzonitrile?
The IUPAC name of 2-nitro-5-(trifluoromethoxy)benzonitrile (CID 45073540) is 2-nitro-5-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 2-nitro-5-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 2-nitro-5-(trifluoromethoxy)benzonitrile is N#Cc1cc(OC(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-5-(trifluoromethoxy)benzonitrile?
The InChIKey is STFMZRHACYMUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F3N2O3/c9-8(10,11)16-6-1-2-7(13(14)15)5(3-6)4-12/h1-3H.
What are the key properties of 2-nitro-5-(trifluoromethoxy)benzonitrile?
2-nitro-5-(trifluoromethoxy)benzonitrile has a molecular weight of 232.12 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 45073540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).