[1-(2,2-difluoroacetyl)-4-phenylpiperidin-4-yl] 2-methylprop-2-enoate

C17H19F2NO3 — CID 174192721

IUPAC[1-(2,2-difluoroacetyl)-4-phenylpiperidin-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(c2ccccc2)CCN(C(=O)C(F)F)CC1
InChIInChI=1S/C17H19F2NO3/c1-12(2)16(22)23-17(13-6-4-3-5-7-13)8-10-20(11-9-17)15(21)14(18)19/h3-7,14H,1,8-11H2,2H3
InChIKeyCFNDDOPYIBBCNO-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.89
Rot. Bonds4

About [1-(2,2-difluoroacetyl)-4-phenylpiperidin-4-yl] 2-methylprop-2-enoate

[1-(2,2-difluoroacetyl)-4-phenylpiperidin-4-yl] 2-methylprop-2-enoate (PubChem CID 174192721) has the molecular formula C17H19F2NO3 and a molecular weight of 323.34 g/mol. Its IUPAC name is [1-(2,2-difluoroacetyl)-4-phenylpiperidin-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-(2,2-difluoroacetyl)-4-phenylpiperidin-4-yl] 2-methylprop-2-enoate
PubChem CID174192721
Molecular FormulaC17H19F2NO3
Molecular Weight323.34 g/mol
Exact Mass323.13
IUPAC Name[1-(2,2-difluoroacetyl)-4-phenylpiperidin-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(c2ccccc2)CCN(C(=O)C(F)F)CC1
InChIInChI=1S/C17H19F2NO3/c1-12(2)16(22)23-17(13-6-4-3-5-7-13)8-10-20(11-9-17)15(21)14(18)19/h3-7,14H,1,8-11H2,2H3
InChIKeyCFNDDOPYIBBCNO-UHFFFAOYSA-N
XLogP2.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2-difluoroacetyl)-4-phenylpiperidin-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-(2,2-difluoroacetyl)-4-phenylpiperidin-4-yl] 2-methylprop-2-enoate (CID 174192721) is [1-(2,2-difluoroacetyl)-4-phenylpiperidin-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-(2,2-difluoroacetyl)-4-phenylpiperidin-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-(2,2-difluoroacetyl)-4-phenylpiperidin-4-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(c2ccccc2)CCN(C(=O)C(F)F)CC1.
What is the InChIKey of [1-(2,2-difluoroacetyl)-4-phenylpiperidin-4-yl] 2-methylprop-2-enoate?
The InChIKey is CFNDDOPYIBBCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO3/c1-12(2)16(22)23-17(13-6-4-3-5-7-13)8-10-20(11-9-17)15(21)14(18)19/h3-7,14H,1,8-11H2,2H3.
What are the key properties of [1-(2,2-difluoroacetyl)-4-phenylpiperidin-4-yl] 2-methylprop-2-enoate?
[1-(2,2-difluoroacetyl)-4-phenylpiperidin-4-yl] 2-methylprop-2-enoate has a molecular weight of 323.34 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-difluoroacetyl)-4-phenylpiperidin-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 174192721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).