4-bromo-2,5-difluoro-N-(2-methoxy-1-phenylethyl)aniline

C15H14BrF2NO — CID 107609296

IUPAC4-bromo-2,5-difluoro-N-(2-methoxy-1-phenylethyl)aniline
SMILESCOCC(Nc1cc(F)c(Br)cc1F)c1ccccc1
InChIInChI=1S/C15H14BrF2NO/c1-20-9-15(10-5-3-2-4-6-10)19-14-8-12(17)11(16)7-13(14)18/h2-8,15,19H,9H2,1H3
InChIKeyXIQBXNOOLBWRET-UHFFFAOYSA-N
MW342.18 g/mol
LogP4.53
Rot. Bonds5

About 4-bromo-2,5-difluoro-N-(2-methoxy-1-phenylethyl)aniline

4-bromo-2,5-difluoro-N-(2-methoxy-1-phenylethyl)aniline (PubChem CID 107609296) has the molecular formula C15H14BrF2NO and a molecular weight of 342.18 g/mol. Its IUPAC name is 4-bromo-2,5-difluoro-N-(2-methoxy-1-phenylethyl)aniline.

Molecular Properties

Compound Name4-bromo-2,5-difluoro-N-(2-methoxy-1-phenylethyl)aniline
PubChem CID107609296
Molecular FormulaC15H14BrF2NO
Molecular Weight342.18 g/mol
Exact Mass341.02
IUPAC Name4-bromo-2,5-difluoro-N-(2-methoxy-1-phenylethyl)aniline
SMILESCOCC(Nc1cc(F)c(Br)cc1F)c1ccccc1
InChIInChI=1S/C15H14BrF2NO/c1-20-9-15(10-5-3-2-4-6-10)19-14-8-12(17)11(16)7-13(14)18/h2-8,15,19H,9H2,1H3
InChIKeyXIQBXNOOLBWRET-UHFFFAOYSA-N
XLogP4.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 54.53
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

2,5-difluoro-N-(2-methoxy-1-phenylethyl)-4-methylaniline
CID 103584618
3-bromo-4-fluoro-N-(2-methoxy-1-phenylethyl)aniline
CID 103464654
2-bromo-5-chloro-N-(2-methoxy-1-phenylethyl)aniline
CID 103464437
2,4,6-tribromo-N-(2-methoxy-1-phenylethyl)aniline
CID 103463564
N-(2-methoxy-1-phenylethyl)-2-methylsulfanylaniline
CID 103463701
2-fluoro-N-(2-methoxy-1-phenylethyl)-4-nitroaniline
CID 103703534
2-fluoro-N-(2-methoxy-1-phenylethyl)-5-nitroaniline
CID 103463796
3-bromo-N-(2-methoxy-1-phenylethyl)-4-methylaniline
CID 103464261
3-bromo-N-(2-methoxy-1-phenylethyl)aniline
CID 103463420
4-bromo-2,5-difluoro-N-[1-(3-methoxyphenyl)ethyl]aniline
CID 107609316
2-(difluoromethylsulfanyl)-N-(2-methoxy-1-phenylethyl)aniline
CID 103463340
4-bromo-5-fluoro-2-nitro-N-(1-phenylpropyl)aniline
CID 66111065

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-difluoro-N-(2-methoxy-1-phenylethyl)aniline?
The IUPAC name of 4-bromo-2,5-difluoro-N-(2-methoxy-1-phenylethyl)aniline (CID 107609296) is 4-bromo-2,5-difluoro-N-(2-methoxy-1-phenylethyl)aniline.
What is the SMILES notation for 4-bromo-2,5-difluoro-N-(2-methoxy-1-phenylethyl)aniline?
The canonical SMILES for 4-bromo-2,5-difluoro-N-(2-methoxy-1-phenylethyl)aniline is COCC(Nc1cc(F)c(Br)cc1F)c1ccccc1.
What is the InChIKey of 4-bromo-2,5-difluoro-N-(2-methoxy-1-phenylethyl)aniline?
The InChIKey is XIQBXNOOLBWRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF2NO/c1-20-9-15(10-5-3-2-4-6-10)19-14-8-12(17)11(16)7-13(14)18/h2-8,15,19H,9H2,1H3.
What are the key properties of 4-bromo-2,5-difluoro-N-(2-methoxy-1-phenylethyl)aniline?
4-bromo-2,5-difluoro-N-(2-methoxy-1-phenylethyl)aniline has a molecular weight of 342.18 g/mol, XLogP of 4.53, 5 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-(2-methoxy-1-phenylethyl)aniline is sourced from PubChem (CID 107609296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).