4-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methoxyaniline

C12H15BrF2N2O — CID 170791501

IUPAC4-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methoxyaniline
SMILESCOc1cc(Br)cc(N2CCC(F)(F)CC2)c1N
InChIInChI=1S/C12H15BrF2N2O/c1-18-10-7-8(13)6-9(11(10)16)17-4-2-12(14,15)3-5-17/h6-7H,2-5,16H2,1H3
InChIKeyJCUOVZNVKDZQSG-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.28
Rot. Bonds2

About 4-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methoxyaniline

4-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methoxyaniline (PubChem CID 170791501) has the molecular formula C12H15BrF2N2O and a molecular weight of 321.17 g/mol. Its IUPAC name is 4-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methoxyaniline.

Molecular Properties

Compound Name4-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methoxyaniline
PubChem CID170791501
Molecular FormulaC12H15BrF2N2O
Molecular Weight321.17 g/mol
Exact Mass320.03
IUPAC Name4-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methoxyaniline
SMILESCOc1cc(Br)cc(N2CCC(F)(F)CC2)c1N
InChIInChI=1S/C12H15BrF2N2O/c1-18-10-7-8(13)6-9(11(10)16)17-4-2-12(14,15)3-5-17/h6-7H,2-5,16H2,1H3
InChIKeyJCUOVZNVKDZQSG-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 4-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methoxyaniline?
The IUPAC name of 4-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methoxyaniline (CID 170791501) is 4-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methoxyaniline.
What is the SMILES notation for 4-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methoxyaniline?
The canonical SMILES for 4-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methoxyaniline is COc1cc(Br)cc(N2CCC(F)(F)CC2)c1N.
What is the InChIKey of 4-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methoxyaniline?
The InChIKey is JCUOVZNVKDZQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2N2O/c1-18-10-7-8(13)6-9(11(10)16)17-4-2-12(14,15)3-5-17/h6-7H,2-5,16H2,1H3.
What are the key properties of 4-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methoxyaniline?
4-bromo-2-(4,4-difluoropiperidin-1-yl)-6-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 4-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methoxyaniline is sourced from PubChem (CID 170791501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).