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

C16H17BrFNO — CID 43757906

IUPACN-[1-(3-bromo-4-fluorophenyl)ethyl]-4-ethoxyaniline
SMILESCCOc1ccc(NC(C)c2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C16H17BrFNO/c1-3-20-14-7-5-13(6-8-14)19-11(2)12-4-9-16(18)15(17)10-12/h4-11,19H,3H2,1-2H3
InChIKeyHRNQJDMHEFBCHT-UHFFFAOYSA-N
MW338.22 g/mol
LogP5.16
Rot. Bonds5

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

N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-ethoxyaniline (PubChem CID 43757906) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-ethoxyaniline.

Molecular Properties

Compound NameN-[1-(3-bromo-4-fluorophenyl)ethyl]-4-ethoxyaniline
PubChem CID43757906
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC NameN-[1-(3-bromo-4-fluorophenyl)ethyl]-4-ethoxyaniline
SMILESCCOc1ccc(NC(C)c2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C16H17BrFNO/c1-3-20-14-7-5-13(6-8-14)19-11(2)12-4-9-16(18)15(17)10-12/h4-11,19H,3H2,1-2H3
InChIKeyHRNQJDMHEFBCHT-UHFFFAOYSA-N
XLogP5.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.22
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline
CID 104775825
N-[1-(3-bromo-4-fluorophenyl)ethyl]aniline
CID 43756125
4-chloro-N-[1-(4-ethoxyphenyl)ethyl]-3-fluoroaniline
CID 43721449
[(3-bromo-4-fluorophenyl)-(4-ethoxyphenyl)methyl]hydrazine
CID 105264052
1-N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 43778749
2-[4-[1-(3-bromo-4-fluorophenyl)ethylamino]phenyl]ethanol
CID 61236609
methyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate
CID 43774296
N-[1-(4-ethoxyphenyl)ethyl]-4-ethylaniline
CID 43093553
4-bromo-3-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline
CID 65437836
3-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-5-methoxyaniline
CID 82857288
N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-nitroaniline
CID 43785837
3-bromo-N-[1-(3,5-difluorophenyl)ethyl]-4-fluoroaniline
CID 104775807

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-ethoxyaniline?
The IUPAC name of N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-ethoxyaniline (CID 43757906) is N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-ethoxyaniline.
What is the SMILES notation for N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-ethoxyaniline?
The canonical SMILES for N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-ethoxyaniline is CCOc1ccc(NC(C)c2ccc(F)c(Br)c2)cc1.
What is the InChIKey of N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-ethoxyaniline?
The InChIKey is HRNQJDMHEFBCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-3-20-14-7-5-13(6-8-14)19-11(2)12-4-9-16(18)15(17)10-12/h4-11,19H,3H2,1-2H3.
What are the key properties of N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-ethoxyaniline?
N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-ethoxyaniline has a molecular weight of 338.22 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-ethoxyaniline is sourced from PubChem (CID 43757906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).