2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-fluoro-4-methylbenzene

C15H13BrFNO2 — CID 63543288

IUPAC2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-fluoro-4-methylbenzene
SMILESCc1ccc(F)c(C(Br)Cc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H13BrFNO2/c1-10-2-7-15(17)13(8-10)14(16)9-11-3-5-12(6-4-11)18(19)20/h2-8,14H,9H2,1H3
InChIKeyMTOZAJASHILLHR-UHFFFAOYSA-N
MW338.18 g/mol
LogP4.72
Rot. Bonds4

About 2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-fluoro-4-methylbenzene

2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-fluoro-4-methylbenzene (PubChem CID 63543288) has the molecular formula C15H13BrFNO2 and a molecular weight of 338.18 g/mol. Its IUPAC name is 2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-fluoro-4-methylbenzene.

Molecular Properties

Compound Name2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-fluoro-4-methylbenzene
PubChem CID63543288
Molecular FormulaC15H13BrFNO2
Molecular Weight338.18 g/mol
Exact Mass337.01
IUPAC Name2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-fluoro-4-methylbenzene
SMILESCc1ccc(F)c(C(Br)Cc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H13BrFNO2/c1-10-2-7-15(17)13(8-10)14(16)9-11-3-5-12(6-4-11)18(19)20/h2-8,14H,9H2,1H3
InChIKeyMTOZAJASHILLHR-UHFFFAOYSA-N
XLogP4.72
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 54.72
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'}

Analyze 2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-fluoro-4-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-methoxy-4-methylbenzene
CID 63543120
2-[1-bromo-2-(2-nitrophenyl)ethyl]-1-fluoro-4-methylbenzene
CID 63542399
1-[1-bromo-2-(4-nitrophenyl)ethyl]-2-chloro-3-fluorobenzene
CID 81461161
1-[1-bromo-2-(4-nitrophenyl)ethyl]-3,5-difluorobenzene
CID 63017820
2,4-dibromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]benzene
CID 107958028
2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,4-difluorobenzene
CID 63016833
1-(2,5-difluorophenyl)-N-methyl-2-(4-nitrophenyl)ethanamine
CID 61063783
4-bromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]-2-chlorobenzene
CID 63544495
1-fluoro-2-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 71732228
1-[2-bromo-2-(4-bromophenyl)ethyl]-4-nitrobenzene
CID 63543637
1-(2-fluorophenyl)-2-(4-nitrophenyl)ethanamine
CID 61079237
1-(3-bromo-4-fluorophenyl)-2-(4-nitrophenyl)ethanol
CID 107957861

Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-fluoro-4-methylbenzene?
The IUPAC name of 2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-fluoro-4-methylbenzene (CID 63543288) is 2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-fluoro-4-methylbenzene.
What is the SMILES notation for 2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-fluoro-4-methylbenzene?
The canonical SMILES for 2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-fluoro-4-methylbenzene is Cc1ccc(F)c(C(Br)Cc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-fluoro-4-methylbenzene?
The InChIKey is MTOZAJASHILLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2/c1-10-2-7-15(17)13(8-10)14(16)9-11-3-5-12(6-4-11)18(19)20/h2-8,14H,9H2,1H3.
What are the key properties of 2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-fluoro-4-methylbenzene?
2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-fluoro-4-methylbenzene has a molecular weight of 338.18 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-fluoro-4-methylbenzene is sourced from PubChem (CID 63543288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).