4-bromo-N-[1-(3-fluorophenyl)ethyl]-3-nitroaniline

C14H12BrFN2O2 — CID 79767151

IUPAC4-bromo-N-[1-(3-fluorophenyl)ethyl]-3-nitroaniline
SMILESCC(Nc1ccc(Br)c([N+](=O)[O-])c1)c1cccc(F)c1
InChIInChI=1S/C14H12BrFN2O2/c1-9(10-3-2-4-11(16)7-10)17-12-5-6-13(15)14(8-12)18(19)20/h2-9,17H,1H3
InChIKeyBMDFGSWGEVYRLN-UHFFFAOYSA-N
MW339.16 g/mol
LogP4.67
Rot. Bonds4

About 4-bromo-N-[1-(3-fluorophenyl)ethyl]-3-nitroaniline

4-bromo-N-[1-(3-fluorophenyl)ethyl]-3-nitroaniline (PubChem CID 79767151) has the molecular formula C14H12BrFN2O2 and a molecular weight of 339.16 g/mol. Its IUPAC name is 4-bromo-N-[1-(3-fluorophenyl)ethyl]-3-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-[1-(3-fluorophenyl)ethyl]-3-nitroaniline
PubChem CID79767151
Molecular FormulaC14H12BrFN2O2
Molecular Weight339.16 g/mol
Exact Mass338.01
IUPAC Name4-bromo-N-[1-(3-fluorophenyl)ethyl]-3-nitroaniline
SMILESCC(Nc1ccc(Br)c([N+](=O)[O-])c1)c1cccc(F)c1
InChIInChI=1S/C14H12BrFN2O2/c1-9(10-3-2-4-11(16)7-10)17-12-5-6-13(15)14(8-12)18(19)20/h2-9,17H,1H3
InChIKeyBMDFGSWGEVYRLN-UHFFFAOYSA-N
XLogP4.67
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 54.67
H-Bond Donors ≤ 51
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

4-bromo-N-[1-(4-bromophenyl)ethyl]-3-nitroaniline
CID 79767910
4-bromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-nitroaniline
CID 82962929
3-bromo-N-[1-(3-fluorophenyl)propyl]-4-nitroaniline
CID 114871770
4-bromo-N-[1-(2-methylphenyl)ethyl]-3-nitroaniline
CID 79768073
4-bromo-3-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 79768302
4-bromo-N-[1-(furan-2-yl)ethyl]-3-nitroaniline
CID 79767523
4-bromo-N-[1-(3-bromophenyl)propyl]-3-nitroaniline
CID 79753302
4-bromo-3-chloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 107619228
N-[1-(4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 43425323
3,4-dichloro-N-[1-(3-fluorophenyl)ethyl]aniline
CID 43096359
3-[1-(4-methyl-3-nitroanilino)ethyl]phenol
CID 43718388
5-chloro-N-[1-(3-fluorophenyl)ethyl]-2-methyl-4-nitroaniline
CID 115555809

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(3-fluorophenyl)ethyl]-3-nitroaniline?
The IUPAC name of 4-bromo-N-[1-(3-fluorophenyl)ethyl]-3-nitroaniline (CID 79767151) is 4-bromo-N-[1-(3-fluorophenyl)ethyl]-3-nitroaniline.
What is the SMILES notation for 4-bromo-N-[1-(3-fluorophenyl)ethyl]-3-nitroaniline?
The canonical SMILES for 4-bromo-N-[1-(3-fluorophenyl)ethyl]-3-nitroaniline is CC(Nc1ccc(Br)c([N+](=O)[O-])c1)c1cccc(F)c1.
What is the InChIKey of 4-bromo-N-[1-(3-fluorophenyl)ethyl]-3-nitroaniline?
The InChIKey is BMDFGSWGEVYRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O2/c1-9(10-3-2-4-11(16)7-10)17-12-5-6-13(15)14(8-12)18(19)20/h2-9,17H,1H3.
What are the key properties of 4-bromo-N-[1-(3-fluorophenyl)ethyl]-3-nitroaniline?
4-bromo-N-[1-(3-fluorophenyl)ethyl]-3-nitroaniline has a molecular weight of 339.16 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(3-fluorophenyl)ethyl]-3-nitroaniline is sourced from PubChem (CID 79767151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).