4-bromo-3-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline

C13H17BrF3NO — CID 116534966

IUPAC4-bromo-3-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
SMILESCOc1cc(NC(C)CCCC(F)(F)F)ccc1Br
InChIInChI=1S/C13H17BrF3NO/c1-9(4-3-7-13(15,16)17)18-10-5-6-11(14)12(8-10)19-2/h5-6,8-9,18H,3-4,7H2,1-2H3
InChIKeyZOCUQXZVNJJCDL-UHFFFAOYSA-N
MW340.18 g/mol
LogP4.99
Rot. Bonds6

About 4-bromo-3-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline

4-bromo-3-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline (PubChem CID 116534966) has the molecular formula C13H17BrF3NO and a molecular weight of 340.18 g/mol. Its IUPAC name is 4-bromo-3-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline.

Molecular Properties

Compound Name4-bromo-3-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
PubChem CID116534966
Molecular FormulaC13H17BrF3NO
Molecular Weight340.18 g/mol
Exact Mass339.04
IUPAC Name4-bromo-3-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
SMILESCOc1cc(NC(C)CCCC(F)(F)F)ccc1Br
InChIInChI=1S/C13H17BrF3NO/c1-9(4-3-7-13(15,16)17)18-10-5-6-11(14)12(8-10)19-2/h5-6,8-9,18H,3-4,7H2,1-2H3
InChIKeyZOCUQXZVNJJCDL-UHFFFAOYSA-N
XLogP4.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethoxy-4-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534427
2,4-dibromo-5-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 103412151
4-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534060
3-fluoro-4-methyl-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534048
4-propan-2-yl-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534013
4-bromo-N-heptan-4-yl-3-methoxyaniline
CID 82858432
ethyl 3-(4-bromo-3-methoxyanilino)butanoate
CID 82867925
N-(6,6,6-trifluorohexan-2-yl)-2,3-dihydro-1H-inden-5-amine
CID 116534020
2-(4-bromo-3-methoxyanilino)-N-(3-methylbutyl)propanamide
CID 82868278
5-chloro-2,4-dimethoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534009
4-methylsulfanyl-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116533990
N-(6,6,6-trifluorohexan-2-yl)-1H-indol-5-amine
CID 116534107

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline?
The IUPAC name of 4-bromo-3-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline (CID 116534966) is 4-bromo-3-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline.
What is the SMILES notation for 4-bromo-3-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline?
The canonical SMILES for 4-bromo-3-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline is COc1cc(NC(C)CCCC(F)(F)F)ccc1Br.
What is the InChIKey of 4-bromo-3-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline?
The InChIKey is ZOCUQXZVNJJCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NO/c1-9(4-3-7-13(15,16)17)18-10-5-6-11(14)12(8-10)19-2/h5-6,8-9,18H,3-4,7H2,1-2H3.
What are the key properties of 4-bromo-3-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline?
4-bromo-3-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline has a molecular weight of 340.18 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline is sourced from PubChem (CID 116534966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).