5-bromo-4-(3,3-difluoropiperidin-1-yl)-2-methoxyaniline

C12H15BrF2N2O — CID 169490492

IUPAC5-bromo-4-(3,3-difluoropiperidin-1-yl)-2-methoxyaniline
SMILESCOc1cc(N2CCCC(F)(F)C2)c(Br)cc1N
InChIInChI=1S/C12H15BrF2N2O/c1-18-11-6-10(8(13)5-9(11)16)17-4-2-3-12(14,15)7-17/h5-6H,2-4,7,16H2,1H3
InChIKeyHETZOHHLAZDCEL-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.28
Rot. Bonds2

About 5-bromo-4-(3,3-difluoropiperidin-1-yl)-2-methoxyaniline

5-bromo-4-(3,3-difluoropiperidin-1-yl)-2-methoxyaniline (PubChem CID 169490492) has the molecular formula C12H15BrF2N2O and a molecular weight of 321.17 g/mol. Its IUPAC name is 5-bromo-4-(3,3-difluoropiperidin-1-yl)-2-methoxyaniline.

Molecular Properties

Compound Name5-bromo-4-(3,3-difluoropiperidin-1-yl)-2-methoxyaniline
PubChem CID169490492
Molecular FormulaC12H15BrF2N2O
Molecular Weight321.17 g/mol
Exact Mass320.03
IUPAC Name5-bromo-4-(3,3-difluoropiperidin-1-yl)-2-methoxyaniline
SMILESCOc1cc(N2CCCC(F)(F)C2)c(Br)cc1N
InChIInChI=1S/C12H15BrF2N2O/c1-18-11-6-10(8(13)5-9(11)16)17-4-2-3-12(14,15)7-17/h5-6H,2-4,7,16H2,1H3
InChIKeyHETZOHHLAZDCEL-UHFFFAOYSA-N
XLogP3.28
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(3,3-difluoropiperidin-1-yl)-2-methoxyaniline?
The IUPAC name of 5-bromo-4-(3,3-difluoropiperidin-1-yl)-2-methoxyaniline (CID 169490492) is 5-bromo-4-(3,3-difluoropiperidin-1-yl)-2-methoxyaniline.
What is the SMILES notation for 5-bromo-4-(3,3-difluoropiperidin-1-yl)-2-methoxyaniline?
The canonical SMILES for 5-bromo-4-(3,3-difluoropiperidin-1-yl)-2-methoxyaniline is COc1cc(N2CCCC(F)(F)C2)c(Br)cc1N.
What is the InChIKey of 5-bromo-4-(3,3-difluoropiperidin-1-yl)-2-methoxyaniline?
The InChIKey is HETZOHHLAZDCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2N2O/c1-18-11-6-10(8(13)5-9(11)16)17-4-2-3-12(14,15)7-17/h5-6H,2-4,7,16H2,1H3.
What are the key properties of 5-bromo-4-(3,3-difluoropiperidin-1-yl)-2-methoxyaniline?
5-bromo-4-(3,3-difluoropiperidin-1-yl)-2-methoxyaniline has a molecular weight of 321.17 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(3,3-difluoropiperidin-1-yl)-2-methoxyaniline is sourced from PubChem (CID 169490492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).