3-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-5-methoxyaniline

C15H14Br2FNO — CID 82857288

IUPAC3-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-5-methoxyaniline
SMILESCOc1cc(Br)cc(NC(C)c2ccc(F)c(Br)c2)c1
InChIInChI=1S/C15H14Br2FNO/c1-9(10-3-4-15(18)14(17)5-10)19-12-6-11(16)7-13(8-12)20-2/h3-9,19H,1-2H3
InChIKeyMEDUNGCMTKZZPX-UHFFFAOYSA-N
MW403.09 g/mol
LogP5.53
Rot. Bonds4

About 3-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-5-methoxyaniline

3-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-5-methoxyaniline (PubChem CID 82857288) has the molecular formula C15H14Br2FNO and a molecular weight of 403.09 g/mol. Its IUPAC name is 3-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-5-methoxyaniline.

Molecular Properties

Compound Name3-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-5-methoxyaniline
PubChem CID82857288
Molecular FormulaC15H14Br2FNO
Molecular Weight403.09 g/mol
Exact Mass400.94
IUPAC Name3-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-5-methoxyaniline
SMILESCOc1cc(Br)cc(NC(C)c2ccc(F)c(Br)c2)c1
InChIInChI=1S/C15H14Br2FNO/c1-9(10-3-4-15(18)14(17)5-10)19-12-6-11(16)7-13(8-12)20-2/h3-9,19H,1-2H3
InChIKeyMEDUNGCMTKZZPX-UHFFFAOYSA-N
XLogP5.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.09
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-[1-(4-fluorophenyl)ethyl]-5-methoxyaniline
CID 82857305
3-bromo-N-[1-(4-bromophenyl)ethyl]-5-methoxyaniline
CID 82858148
3-bromo-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-5-methoxyaniline
CID 82860544
3-[1-(3-bromo-5-methoxyanilino)ethyl]phenol
CID 82857287
N-[1-(3-bromo-4-fluorophenyl)ethyl]-2,5-dimethoxyaniline
CID 43760240
N-[1-(3-bromo-4-fluorophenyl)ethyl]aniline
CID 43756125
N-[1-(3-bromo-4-fluorophenyl)ethyl]-3,5-dichloro-4-fluoroaniline
CID 107572700
N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 60944542
N-[1-(3,4-difluorophenyl)ethyl]-3-methoxyaniline
CID 43196392
N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-ethoxyaniline
CID 43757906
3-bromo-N-[1-(4-methoxyphenyl)ethyl]-5-methylaniline
CID 107582000
methyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate
CID 43774296

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-5-methoxyaniline?
The IUPAC name of 3-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-5-methoxyaniline (CID 82857288) is 3-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-5-methoxyaniline.
What is the SMILES notation for 3-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-5-methoxyaniline?
The canonical SMILES for 3-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-5-methoxyaniline is COc1cc(Br)cc(NC(C)c2ccc(F)c(Br)c2)c1.
What is the InChIKey of 3-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-5-methoxyaniline?
The InChIKey is MEDUNGCMTKZZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2FNO/c1-9(10-3-4-15(18)14(17)5-10)19-12-6-11(16)7-13(8-12)20-2/h3-9,19H,1-2H3.
What are the key properties of 3-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-5-methoxyaniline?
3-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-5-methoxyaniline has a molecular weight of 403.09 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-5-methoxyaniline is sourced from PubChem (CID 82857288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).