5-[[1-(1,1-difluoropropan-2-yl)piperidin-4-yl]methoxy]-2-ethanimidoyl-3-methylaniline

C18H27F2N3O — CID 149388517

IUPAC5-[[1-(1,1-difluoropropan-2-yl)piperidin-4-yl]methoxy]-2-ethanimidoyl-3-methylaniline
SMILES[H]/N=C(\C)c1c(C)cc(OCC2CCN(C(C)C(F)F)CC2)cc1N
InChIInChI=1S/C18H27F2N3O/c1-11-8-15(9-16(22)17(11)12(2)21)24-10-14-4-6-23(7-5-14)13(3)18(19)20/h8-9,13-14,18,21H,4-7,10,22H2,1-3H3/b21-12+
InChIKeyYNBILRSUIWOETK-CIAFOILYSA-N
MW339.43 g/mol
LogP3.71
Rot. Bonds6

About 5-[[1-(1,1-difluoropropan-2-yl)piperidin-4-yl]methoxy]-2-ethanimidoyl-3-methylaniline

5-[[1-(1,1-difluoropropan-2-yl)piperidin-4-yl]methoxy]-2-ethanimidoyl-3-methylaniline (PubChem CID 149388517) has the molecular formula C18H27F2N3O and a molecular weight of 339.43 g/mol. Its IUPAC name is 5-[[1-(1,1-difluoropropan-2-yl)piperidin-4-yl]methoxy]-2-ethanimidoyl-3-methylaniline.

Molecular Properties

Compound Name5-[[1-(1,1-difluoropropan-2-yl)piperidin-4-yl]methoxy]-2-ethanimidoyl-3-methylaniline
PubChem CID149388517
Molecular FormulaC18H27F2N3O
Molecular Weight339.43 g/mol
Exact Mass339.21
IUPAC Name5-[[1-(1,1-difluoropropan-2-yl)piperidin-4-yl]methoxy]-2-ethanimidoyl-3-methylaniline
SMILES[H]/N=C(\C)c1c(C)cc(OCC2CCN(C(C)C(F)F)CC2)cc1N
InChIInChI=1S/C18H27F2N3O/c1-11-8-15(9-16(22)17(11)12(2)21)24-10-14-4-6-23(7-5-14)13(3)18(19)20/h8-9,13-14,18,21H,4-7,10,22H2,1-3H3/b21-12+
InChIKeyYNBILRSUIWOETK-CIAFOILYSA-N
XLogP3.71
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(1,1-difluoropropan-2-yl)piperidin-4-yl]methoxy]-2-ethanimidoyl-3-methylaniline?
The IUPAC name of 5-[[1-(1,1-difluoropropan-2-yl)piperidin-4-yl]methoxy]-2-ethanimidoyl-3-methylaniline (CID 149388517) is 5-[[1-(1,1-difluoropropan-2-yl)piperidin-4-yl]methoxy]-2-ethanimidoyl-3-methylaniline.
What is the SMILES notation for 5-[[1-(1,1-difluoropropan-2-yl)piperidin-4-yl]methoxy]-2-ethanimidoyl-3-methylaniline?
The canonical SMILES for 5-[[1-(1,1-difluoropropan-2-yl)piperidin-4-yl]methoxy]-2-ethanimidoyl-3-methylaniline is [H]/N=C(\C)c1c(C)cc(OCC2CCN(C(C)C(F)F)CC2)cc1N.
What is the InChIKey of 5-[[1-(1,1-difluoropropan-2-yl)piperidin-4-yl]methoxy]-2-ethanimidoyl-3-methylaniline?
The InChIKey is YNBILRSUIWOETK-CIAFOILYSA-N. The full InChI is InChI=1S/C18H27F2N3O/c1-11-8-15(9-16(22)17(11)12(2)21)24-10-14-4-6-23(7-5-14)13(3)18(19)20/h8-9,13-14,18,21H,4-7,10,22H2,1-3H3/b21-12+.
What are the key properties of 5-[[1-(1,1-difluoropropan-2-yl)piperidin-4-yl]methoxy]-2-ethanimidoyl-3-methylaniline?
5-[[1-(1,1-difluoropropan-2-yl)piperidin-4-yl]methoxy]-2-ethanimidoyl-3-methylaniline has a molecular weight of 339.43 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(1,1-difluoropropan-2-yl)piperidin-4-yl]methoxy]-2-ethanimidoyl-3-methylaniline is sourced from PubChem (CID 149388517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).