4-bromo-2,5-difluoro-N-[1-(3-methoxyphenyl)ethyl]aniline

C15H14BrF2NO — CID 107609316

IUPAC4-bromo-2,5-difluoro-N-[1-(3-methoxyphenyl)ethyl]aniline
SMILESCOc1cccc(C(C)Nc2cc(F)c(Br)cc2F)c1
InChIInChI=1S/C15H14BrF2NO/c1-9(10-4-3-5-11(6-10)20-2)19-15-8-13(17)12(16)7-14(15)18/h3-9,19H,1-2H3
InChIKeySLHCHJGPHZFFEF-UHFFFAOYSA-N
MW342.18 g/mol
LogP4.91
Rot. Bonds4

About 4-bromo-2,5-difluoro-N-[1-(3-methoxyphenyl)ethyl]aniline

4-bromo-2,5-difluoro-N-[1-(3-methoxyphenyl)ethyl]aniline (PubChem CID 107609316) has the molecular formula C15H14BrF2NO and a molecular weight of 342.18 g/mol. Its IUPAC name is 4-bromo-2,5-difluoro-N-[1-(3-methoxyphenyl)ethyl]aniline.

Molecular Properties

Compound Name4-bromo-2,5-difluoro-N-[1-(3-methoxyphenyl)ethyl]aniline
PubChem CID107609316
Molecular FormulaC15H14BrF2NO
Molecular Weight342.18 g/mol
Exact Mass341.02
IUPAC Name4-bromo-2,5-difluoro-N-[1-(3-methoxyphenyl)ethyl]aniline
SMILESCOc1cccc(C(C)Nc2cc(F)c(Br)cc2F)c1
InChIInChI=1S/C15H14BrF2NO/c1-9(10-4-3-5-11(6-10)20-2)19-15-8-13(17)12(16)7-14(15)18/h3-9,19H,1-2H3
InChIKeySLHCHJGPHZFFEF-UHFFFAOYSA-N
XLogP4.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[1-(3-methoxyphenyl)ethyl]-5-methylaniline
CID 43122780
2,4-dibromo-N-[1-(3-methoxyphenyl)ethyl]aniline
CID 43683196
N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 60944542
2-[1-(4-bromo-2,5-difluoroanilino)ethyl]-4-methoxyphenol
CID 107609953
2,4,6-tribromo-N-[1-(3-methoxyphenyl)ethyl]aniline
CID 43126327
4-fluoro-3-[1-(3-methoxyphenyl)ethylamino]benzoic acid
CID 43728194
(1R)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81437346
4-bromo-N-[1-(3,5-dimethylphenyl)ethyl]-2,5-difluoroaniline
CID 107609450
3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione
CID 57475519
2,6-difluoro-N-[1-(3-methoxyphenyl)ethyl]-3-methylaniline
CID 82818464
3-fluoro-4-methoxy-N-[1-(3-methoxyphenyl)ethyl]aniline
CID 43380564
(1R)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376213

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-difluoro-N-[1-(3-methoxyphenyl)ethyl]aniline?
The IUPAC name of 4-bromo-2,5-difluoro-N-[1-(3-methoxyphenyl)ethyl]aniline (CID 107609316) is 4-bromo-2,5-difluoro-N-[1-(3-methoxyphenyl)ethyl]aniline.
What is the SMILES notation for 4-bromo-2,5-difluoro-N-[1-(3-methoxyphenyl)ethyl]aniline?
The canonical SMILES for 4-bromo-2,5-difluoro-N-[1-(3-methoxyphenyl)ethyl]aniline is COc1cccc(C(C)Nc2cc(F)c(Br)cc2F)c1.
What is the InChIKey of 4-bromo-2,5-difluoro-N-[1-(3-methoxyphenyl)ethyl]aniline?
The InChIKey is SLHCHJGPHZFFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF2NO/c1-9(10-4-3-5-11(6-10)20-2)19-15-8-13(17)12(16)7-14(15)18/h3-9,19H,1-2H3.
What are the key properties of 4-bromo-2,5-difluoro-N-[1-(3-methoxyphenyl)ethyl]aniline?
4-bromo-2,5-difluoro-N-[1-(3-methoxyphenyl)ethyl]aniline has a molecular weight of 342.18 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-difluoro-N-[1-(3-methoxyphenyl)ethyl]aniline is sourced from PubChem (CID 107609316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).