2,4-dibromo-5-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline

C13H16Br2F3NO — CID 103412151

IUPAC2,4-dibromo-5-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
SMILESCOc1cc(NC(C)CCCC(F)(F)F)c(Br)cc1Br
InChIInChI=1S/C13H16Br2F3NO/c1-8(4-3-5-13(16,17)18)19-11-7-12(20-2)10(15)6-9(11)14/h6-8,19H,3-5H2,1-2H3
InChIKeyAONSKFMBXZYMHG-UHFFFAOYSA-N
MW419.08 g/mol
LogP5.75
Rot. Bonds6

About 2,4-dibromo-5-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline

2,4-dibromo-5-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline (PubChem CID 103412151) has the molecular formula C13H16Br2F3NO and a molecular weight of 419.08 g/mol. Its IUPAC name is 2,4-dibromo-5-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline.

Molecular Properties

Compound Name2,4-dibromo-5-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
PubChem CID103412151
Molecular FormulaC13H16Br2F3NO
Molecular Weight419.08 g/mol
Exact Mass416.96
IUPAC Name2,4-dibromo-5-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
SMILESCOc1cc(NC(C)CCCC(F)(F)F)c(Br)cc1Br
InChIInChI=1S/C13H16Br2F3NO/c1-8(4-3-5-13(16,17)18)19-11-7-12(20-2)10(15)6-9(11)14/h6-8,19H,3-5H2,1-2H3
InChIKeyAONSKFMBXZYMHG-UHFFFAOYSA-N
XLogP5.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.08
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534966
5-chloro-2,4-dimethoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534009
4-bromo-N-(6,6,6-trifluorohexan-2-yl)-2-(trifluoromethyl)aniline
CID 116534532
2,4-dibromo-5-methoxy-N-pentan-3-ylaniline
CID 103411897
2-bromo-N-butan-2-yl-4,5-dimethoxyaniline
CID 115929935
1-(3-bromo-4-methoxyphenyl)-5,5,5-trifluoropentan-1-ol
CID 115515338
methyl 2-(2,4-dibromo-5-methoxyanilino)butanoate
CID 103412141
3-ethoxy-4-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534427
4-bromo-2,6-difluoro-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534853
4-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534060
2-(2,4-dibromo-5-methoxyanilino)butanamide
CID 103413422
2-ethoxy-4-methyl-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534590

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-5-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline?
The IUPAC name of 2,4-dibromo-5-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline (CID 103412151) is 2,4-dibromo-5-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline.
What is the SMILES notation for 2,4-dibromo-5-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline?
The canonical SMILES for 2,4-dibromo-5-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline is COc1cc(NC(C)CCCC(F)(F)F)c(Br)cc1Br.
What is the InChIKey of 2,4-dibromo-5-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline?
The InChIKey is AONSKFMBXZYMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2F3NO/c1-8(4-3-5-13(16,17)18)19-11-7-12(20-2)10(15)6-9(11)14/h6-8,19H,3-5H2,1-2H3.
What are the key properties of 2,4-dibromo-5-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline?
2,4-dibromo-5-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline has a molecular weight of 419.08 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-5-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline is sourced from PubChem (CID 103412151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).