4-bromo-2,6-difluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline

C15H13BrF3NO — CID 65469450

IUPAC4-bromo-2,6-difluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline
SMILESCOc1ccc(C(C)Nc2c(F)cc(Br)cc2F)cc1F
InChIInChI=1S/C15H13BrF3NO/c1-8(9-3-4-14(21-2)11(17)5-9)20-15-12(18)6-10(16)7-13(15)19/h3-8,20H,1-2H3
InChIKeyLEAJRGSEHFKOCH-UHFFFAOYSA-N
MW360.17 g/mol
LogP5.05
Rot. Bonds4

About 4-bromo-2,6-difluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline

4-bromo-2,6-difluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline (PubChem CID 65469450) has the molecular formula C15H13BrF3NO and a molecular weight of 360.17 g/mol. Its IUPAC name is 4-bromo-2,6-difluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline.

Molecular Properties

Compound Name4-bromo-2,6-difluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline
PubChem CID65469450
Molecular FormulaC15H13BrF3NO
Molecular Weight360.17 g/mol
Exact Mass359.01
IUPAC Name4-bromo-2,6-difluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline
SMILESCOc1ccc(C(C)Nc2c(F)cc(Br)cc2F)cc1F
InChIInChI=1S/C15H13BrF3NO/c1-8(9-3-4-14(21-2)11(17)5-9)20-15-12(18)6-10(16)7-13(15)19/h3-8,20H,1-2H3
InChIKeyLEAJRGSEHFKOCH-UHFFFAOYSA-N
XLogP5.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.17
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2,6-dimethylaniline
CID 63448717
2-bromo-6-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline
CID 107597790
2,4,6-trichloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline
CID 43126432
2-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4,6-difluoroaniline
CID 43775014
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline
CID 43190042
4-bromo-N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,6-difluoroaniline
CID 65469865
1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-2-methylpropan-2-ol
CID 63239724
(1R)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 81350630
(1S)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1-phenylethanamine
CID 81350523
4-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoroaniline
CID 43759736
2-bromo-4,6-difluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline
CID 83059918
4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzoic acid
CID 43139175

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-difluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline?
The IUPAC name of 4-bromo-2,6-difluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline (CID 65469450) is 4-bromo-2,6-difluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline.
What is the SMILES notation for 4-bromo-2,6-difluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline?
The canonical SMILES for 4-bromo-2,6-difluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline is COc1ccc(C(C)Nc2c(F)cc(Br)cc2F)cc1F.
What is the InChIKey of 4-bromo-2,6-difluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline?
The InChIKey is LEAJRGSEHFKOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3NO/c1-8(9-3-4-14(21-2)11(17)5-9)20-15-12(18)6-10(16)7-13(15)19/h3-8,20H,1-2H3.
What are the key properties of 4-bromo-2,6-difluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline?
4-bromo-2,6-difluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline has a molecular weight of 360.17 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-difluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline is sourced from PubChem (CID 65469450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).