5-bromo-2-[4-chloro-2-(trifluoromethyl)phenyl]-3-nitrobenzonitrile

C14H5BrClF3N2O2 — CID 91326647

IUPAC5-bromo-2-[4-chloro-2-(trifluoromethyl)phenyl]-3-nitrobenzonitrile
SMILESN#Cc1cc(Br)cc([N+](=O)[O-])c1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H5BrClF3N2O2/c15-8-3-7(6-20)13(12(4-8)21(22)23)10-2-1-9(16)5-11(10)14(17,18)19/h1-5H
InChIKeyPNIIKLBMBVXDJJ-UHFFFAOYSA-N
MW405.56 g/mol
LogP5.57
Rot. Bonds2

About 5-bromo-2-[4-chloro-2-(trifluoromethyl)phenyl]-3-nitrobenzonitrile

5-bromo-2-[4-chloro-2-(trifluoromethyl)phenyl]-3-nitrobenzonitrile (PubChem CID 91326647) has the molecular formula C14H5BrClF3N2O2 and a molecular weight of 405.56 g/mol. Its IUPAC name is 5-bromo-2-[4-chloro-2-(trifluoromethyl)phenyl]-3-nitrobenzonitrile.

Molecular Properties

Compound Name5-bromo-2-[4-chloro-2-(trifluoromethyl)phenyl]-3-nitrobenzonitrile
PubChem CID91326647
Molecular FormulaC14H5BrClF3N2O2
Molecular Weight405.56 g/mol
Exact Mass403.92
IUPAC Name5-bromo-2-[4-chloro-2-(trifluoromethyl)phenyl]-3-nitrobenzonitrile
SMILESN#Cc1cc(Br)cc([N+](=O)[O-])c1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H5BrClF3N2O2/c15-8-3-7(6-20)13(12(4-8)21(22)23)10-2-1-9(16)5-11(10)14(17,18)19/h1-5H
InChIKeyPNIIKLBMBVXDJJ-UHFFFAOYSA-N
XLogP5.57
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.56
LogP ≤ 55.57
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

5-bromo-2-chloro-3-nitrobenzonitrile
CID 131345438
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CID 114891050
5-bromo-2-fluoro-1-nitro-3-(trifluoromethyl)benzene
CID 21091423
2-bromo-3-nitro-6-(trifluoromethyl)benzonitrile
CID 171000294
2-(4-bromo-2-nitrophenyl)-1H-pyrrole-3-carbonitrile
CID 157023031
2-(5-chloro-2-fluorophenyl)-5-nitrobenzonitrile
CID 171663264
3-bromo-5-chloro-N-(5-chloro-2-nitrophenyl)benzamide
CID 107951900
5-bromo-2-(trifluoromethyl)benzonitrile
CID 50998133
5-bromo-3-fluoro-2-nitrobenzonitrile
CID 131028788
2-(4-chloro-2-cyanophenyl)-3-[2-(4-chloro-2-cyanophenyl)-3-cyano-4-nitrophenoxy]-6-nitrobenzonitrile
CID 88832821
2-(aminomethyl)-5-bromo-3-nitrobenzonitrile
CID 171014884
4-(3,5-dichlorophenyl)-1-nitro-2-(trifluoromethyl)benzene
CID 134623765

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-chloro-2-(trifluoromethyl)phenyl]-3-nitrobenzonitrile?
The IUPAC name of 5-bromo-2-[4-chloro-2-(trifluoromethyl)phenyl]-3-nitrobenzonitrile (CID 91326647) is 5-bromo-2-[4-chloro-2-(trifluoromethyl)phenyl]-3-nitrobenzonitrile.
What is the SMILES notation for 5-bromo-2-[4-chloro-2-(trifluoromethyl)phenyl]-3-nitrobenzonitrile?
The canonical SMILES for 5-bromo-2-[4-chloro-2-(trifluoromethyl)phenyl]-3-nitrobenzonitrile is N#Cc1cc(Br)cc([N+](=O)[O-])c1-c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 5-bromo-2-[4-chloro-2-(trifluoromethyl)phenyl]-3-nitrobenzonitrile?
The InChIKey is PNIIKLBMBVXDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5BrClF3N2O2/c15-8-3-7(6-20)13(12(4-8)21(22)23)10-2-1-9(16)5-11(10)14(17,18)19/h1-5H.
What are the key properties of 5-bromo-2-[4-chloro-2-(trifluoromethyl)phenyl]-3-nitrobenzonitrile?
5-bromo-2-[4-chloro-2-(trifluoromethyl)phenyl]-3-nitrobenzonitrile has a molecular weight of 405.56 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-chloro-2-(trifluoromethyl)phenyl]-3-nitrobenzonitrile is sourced from PubChem (CID 91326647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).