4-bromo-2-(2-chloro-2-phenylethyl)-1-nitrobenzene

C14H11BrClNO2 — CID 65342405

IUPAC4-bromo-2-(2-chloro-2-phenylethyl)-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Br)cc1CC(Cl)c1ccccc1
InChIInChI=1S/C14H11BrClNO2/c15-12-6-7-14(17(18)19)11(8-12)9-13(16)10-4-2-1-3-5-10/h1-8,13H,9H2
InChIKeyPVBJSWNOHYELAG-UHFFFAOYSA-N
MW340.60 g/mol
LogP4.88
Rot. Bonds4

About 4-bromo-2-(2-chloro-2-phenylethyl)-1-nitrobenzene

4-bromo-2-(2-chloro-2-phenylethyl)-1-nitrobenzene (PubChem CID 65342405) has the molecular formula C14H11BrClNO2 and a molecular weight of 340.60 g/mol. Its IUPAC name is 4-bromo-2-(2-chloro-2-phenylethyl)-1-nitrobenzene.

Molecular Properties

Compound Name4-bromo-2-(2-chloro-2-phenylethyl)-1-nitrobenzene
PubChem CID65342405
Molecular FormulaC14H11BrClNO2
Molecular Weight340.60 g/mol
Exact Mass338.97
IUPAC Name4-bromo-2-(2-chloro-2-phenylethyl)-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Br)cc1CC(Cl)c1ccccc1
InChIInChI=1S/C14H11BrClNO2/c15-12-6-7-14(17(18)19)11(8-12)9-13(16)10-4-2-1-3-5-10/h1-8,13H,9H2
InChIKeyPVBJSWNOHYELAG-UHFFFAOYSA-N
XLogP4.88
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.60
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(5-bromo-2-nitrophenyl)methylamino]-2-phenylethanol
CID 103922975
4-bromo-2-(2-chloropentyl)-1-nitrobenzene
CID 65342515
5-bromo-2-(2-chloro-2-phenylethyl)-3-nitropyridine
CID 63205220
4-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-2-nitrobenzene
CID 114382465
4-bromo-1-nitro-2-(2-phenylethyl)benzene
CID 58425619
1-(2-chloro-2-phenylethyl)-2-fluoro-4-nitrobenzene
CID 55162414
1-[2-(2-bromophenyl)-2-chloroethyl]-2-nitrobenzene
CID 63519874
3-(4-bromo-2-nitrophenyl)-2-methyl-1-phenylpropan-1-ol
CID 114382423
1-(5-bromo-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine
CID 65342234
4-bromo-2-(3-methylbutyl)-1-nitrobenzene
CID 58195289
(2R)-2-[(4-bromo-2-nitrophenyl)methylamino]-2-phenylethanol
CID 107862644
2-[(4-bromo-2-nitrophenyl)methylamino]-2-phenylethanol
CID 114381299

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-chloro-2-phenylethyl)-1-nitrobenzene?
The IUPAC name of 4-bromo-2-(2-chloro-2-phenylethyl)-1-nitrobenzene (CID 65342405) is 4-bromo-2-(2-chloro-2-phenylethyl)-1-nitrobenzene.
What is the SMILES notation for 4-bromo-2-(2-chloro-2-phenylethyl)-1-nitrobenzene?
The canonical SMILES for 4-bromo-2-(2-chloro-2-phenylethyl)-1-nitrobenzene is O=[N+]([O-])c1ccc(Br)cc1CC(Cl)c1ccccc1.
What is the InChIKey of 4-bromo-2-(2-chloro-2-phenylethyl)-1-nitrobenzene?
The InChIKey is PVBJSWNOHYELAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNO2/c15-12-6-7-14(17(18)19)11(8-12)9-13(16)10-4-2-1-3-5-10/h1-8,13H,9H2.
What are the key properties of 4-bromo-2-(2-chloro-2-phenylethyl)-1-nitrobenzene?
4-bromo-2-(2-chloro-2-phenylethyl)-1-nitrobenzene has a molecular weight of 340.60 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-chloro-2-phenylethyl)-1-nitrobenzene is sourced from PubChem (CID 65342405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).