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

C14H12BrFN2O2 — CID 43785837

IUPACN-[1-(3-bromo-4-fluorophenyl)ethyl]-4-nitroaniline
SMILESCC(Nc1ccc([N+](=O)[O-])cc1)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H12BrFN2O2/c1-9(10-2-7-14(16)13(15)8-10)17-11-3-5-12(6-4-11)18(19)20/h2-9,17H,1H3
InChIKeyFXFKZEDEANXRED-UHFFFAOYSA-N
MW339.16 g/mol
LogP4.67
Rot. Bonds4

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

N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-nitroaniline (PubChem CID 43785837) has the molecular formula C14H12BrFN2O2 and a molecular weight of 339.16 g/mol. Its IUPAC name is N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-nitroaniline.

Molecular Properties

Compound NameN-[1-(3-bromo-4-fluorophenyl)ethyl]-4-nitroaniline
PubChem CID43785837
Molecular FormulaC14H12BrFN2O2
Molecular Weight339.16 g/mol
Exact Mass338.01
IUPAC NameN-[1-(3-bromo-4-fluorophenyl)ethyl]-4-nitroaniline
SMILESCC(Nc1ccc([N+](=O)[O-])cc1)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H12BrFN2O2/c1-9(10-2-7-14(16)13(15)8-10)17-11-3-5-12(6-4-11)18(19)20/h2-9,17H,1H3
InChIKeyFXFKZEDEANXRED-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

N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-4-nitroaniline
CID 43785875
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-nitroaniline
CID 30226768
4-fluoro-3-methyl-N-[1-(4-nitrophenyl)ethyl]aniline
CID 62810884
N-[1-(3-bromo-4-fluorophenyl)ethyl]aniline
CID 43756125
1-N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 43778749
methyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate
CID 43774296
N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-ethoxyaniline
CID 43757906
2-[4-[1-(3-bromo-4-fluorophenyl)ethylamino]phenyl]ethanol
CID 61236609
4-chloro-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081425
5-chloro-2-fluoro-N-[1-(4-nitrophenyl)ethyl]aniline
CID 43438216
3-bromo-N-[1-(3,5-difluorophenyl)ethyl]-4-fluoroaniline
CID 104775807
N-[1-(3-bromo-4-fluorophenyl)ethyl]-3,5-dichloro-4-fluoroaniline
CID 107572700

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-nitroaniline?
The IUPAC name of N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-nitroaniline (CID 43785837) is N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-nitroaniline.
What is the SMILES notation for N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-nitroaniline?
The canonical SMILES for N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-nitroaniline is CC(Nc1ccc([N+](=O)[O-])cc1)c1ccc(F)c(Br)c1.
What is the InChIKey of N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-nitroaniline?
The InChIKey is FXFKZEDEANXRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O2/c1-9(10-2-7-14(16)13(15)8-10)17-11-3-5-12(6-4-11)18(19)20/h2-9,17H,1H3.
What are the key properties of N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-nitroaniline?
N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-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 N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-nitroaniline is sourced from PubChem (CID 43785837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).