N-[(1-tert-butyl-3,3-difluoropiperidin-4-ylidene)amino]benzamide

C16H21F2N3O — CID 164945766

IUPACN-[(1-tert-butyl-3,3-difluoropiperidin-4-ylidene)amino]benzamide
SMILESCC(C)(C)N1CCC(=NNC(=O)c2ccccc2)C(F)(F)C1
InChIInChI=1S/C16H21F2N3O/c1-15(2,3)21-10-9-13(16(17,18)11-21)19-20-14(22)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,20,22)
InChIKeyOUQLEIBLBXAFBQ-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.91
Rot. Bonds2

About N-[(1-tert-butyl-3,3-difluoropiperidin-4-ylidene)amino]benzamide

N-[(1-tert-butyl-3,3-difluoropiperidin-4-ylidene)amino]benzamide (PubChem CID 164945766) has the molecular formula C16H21F2N3O and a molecular weight of 309.36 g/mol. Its IUPAC name is N-[(1-tert-butyl-3,3-difluoropiperidin-4-ylidene)amino]benzamide.

Molecular Properties

Compound NameN-[(1-tert-butyl-3,3-difluoropiperidin-4-ylidene)amino]benzamide
PubChem CID164945766
Molecular FormulaC16H21F2N3O
Molecular Weight309.36 g/mol
Exact Mass309.17
IUPAC NameN-[(1-tert-butyl-3,3-difluoropiperidin-4-ylidene)amino]benzamide
SMILESCC(C)(C)N1CCC(=NNC(=O)c2ccccc2)C(F)(F)C1
InChIInChI=1S/C16H21F2N3O/c1-15(2,3)21-10-9-13(16(17,18)11-21)19-20-14(22)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,20,22)
InChIKeyOUQLEIBLBXAFBQ-UHFFFAOYSA-N
XLogP2.91
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1-tert-butyl-3,3-difluoropiperidin-4-ylidene)amino]benzamide?
The IUPAC name of N-[(1-tert-butyl-3,3-difluoropiperidin-4-ylidene)amino]benzamide (CID 164945766) is N-[(1-tert-butyl-3,3-difluoropiperidin-4-ylidene)amino]benzamide.
What is the SMILES notation for N-[(1-tert-butyl-3,3-difluoropiperidin-4-ylidene)amino]benzamide?
The canonical SMILES for N-[(1-tert-butyl-3,3-difluoropiperidin-4-ylidene)amino]benzamide is CC(C)(C)N1CCC(=NNC(=O)c2ccccc2)C(F)(F)C1.
What is the InChIKey of N-[(1-tert-butyl-3,3-difluoropiperidin-4-ylidene)amino]benzamide?
The InChIKey is OUQLEIBLBXAFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3O/c1-15(2,3)21-10-9-13(16(17,18)11-21)19-20-14(22)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,20,22).
What are the key properties of N-[(1-tert-butyl-3,3-difluoropiperidin-4-ylidene)amino]benzamide?
N-[(1-tert-butyl-3,3-difluoropiperidin-4-ylidene)amino]benzamide has a molecular weight of 309.36 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-tert-butyl-3,3-difluoropiperidin-4-ylidene)amino]benzamide is sourced from PubChem (CID 164945766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).