2-bromo-5-nitro-3-(trifluoromethyl)benzonitrile

C8H2BrF3N2O2 — CID 171000342

IUPAC2-bromo-5-nitro-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])cc(C(F)(F)F)c1Br
InChIInChI=1S/C8H2BrF3N2O2/c9-7-4(3-13)1-5(14(15)16)2-6(7)8(10,11)12/h1-2H
InChIKeyCRYLVMKJENOQKY-UHFFFAOYSA-N
MW295.01 g/mol
LogP3.25
Rot. Bonds1

About 2-bromo-5-nitro-3-(trifluoromethyl)benzonitrile

2-bromo-5-nitro-3-(trifluoromethyl)benzonitrile (PubChem CID 171000342) has the molecular formula C8H2BrF3N2O2 and a molecular weight of 295.01 g/mol. Its IUPAC name is 2-bromo-5-nitro-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-bromo-5-nitro-3-(trifluoromethyl)benzonitrile
PubChem CID171000342
Molecular FormulaC8H2BrF3N2O2
Molecular Weight295.01 g/mol
Exact Mass293.93
IUPAC Name2-bromo-5-nitro-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])cc(C(F)(F)F)c1Br
InChIInChI=1S/C8H2BrF3N2O2/c9-7-4(3-13)1-5(14(15)16)2-6(7)8(10,11)12/h1-2H
InChIKeyCRYLVMKJENOQKY-UHFFFAOYSA-N
XLogP3.25
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.01
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-cyano-4-nitro-6-(trifluoromethyl)benzoyl chloride
CID 170996328
1-bromo-2-methyl-5-nitro-3-(trifluoromethyl)benzene
CID 58563490
2-acetyl-3-bromo-5-nitrobenzonitrile
CID 171009535
3-acetyl-5-nitro-2-(trifluoromethyl)benzonitrile
CID 171031506
2-chloro-1-methyl-5-nitro-3-(trifluoromethyl)benzene
CID 13489933
2-bromo-5-nitro-3-(trifluoromethyl)pyridine
CID 53486350
1-bromo-2-methylsulfanyl-5-nitro-3-(trifluoromethyl)benzene
CID 175410759
2-bromo-3-nitro-6-(trifluoromethyl)benzonitrile
CID 171000294
1-bromo-2-[[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]methylsulfanylmethyl]-5-nitro-3-(trifluoromethyl)benzene
CID 167438260
3,5-dinitrobenzonitrile
CID 20062
2-[2-formyl-5-nitro-3-(trifluoromethyl)phenyl]acetonitrile
CID 171015508
4-[N-methyl-2,4-dinitro-6-(trifluoromethyl)anilino]benzonitrile
CID 13218719

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-nitro-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-bromo-5-nitro-3-(trifluoromethyl)benzonitrile (CID 171000342) is 2-bromo-5-nitro-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-bromo-5-nitro-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-bromo-5-nitro-3-(trifluoromethyl)benzonitrile is N#Cc1cc([N+](=O)[O-])cc(C(F)(F)F)c1Br.
What is the InChIKey of 2-bromo-5-nitro-3-(trifluoromethyl)benzonitrile?
The InChIKey is CRYLVMKJENOQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2BrF3N2O2/c9-7-4(3-13)1-5(14(15)16)2-6(7)8(10,11)12/h1-2H.
What are the key properties of 2-bromo-5-nitro-3-(trifluoromethyl)benzonitrile?
2-bromo-5-nitro-3-(trifluoromethyl)benzonitrile has a molecular weight of 295.01 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-nitro-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171000342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).