2,2-dimethyl-1-[4-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-1-yl]propan-1-one

C13H20F3NO — CID 126750241

IUPAC2,2-dimethyl-1-[4-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-1-yl]propan-1-one
SMILESC=C(C1CCN(C(=O)C(C)(C)C)CC1)C(F)(F)F
InChIInChI=1S/C13H20F3NO/c1-9(13(14,15)16)10-5-7-17(8-6-10)11(18)12(2,3)4/h10H,1,5-8H2,2-4H3
InChIKeyXRIMCJBEQAFJJO-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.39
Rot. Bonds1

About 2,2-dimethyl-1-[4-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-1-yl]propan-1-one

2,2-dimethyl-1-[4-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-1-yl]propan-1-one (PubChem CID 126750241) has the molecular formula C13H20F3NO and a molecular weight of 263.30 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-1-yl]propan-1-one
PubChem CID126750241
Molecular FormulaC13H20F3NO
Molecular Weight263.30 g/mol
Exact Mass263.15
IUPAC Name2,2-dimethyl-1-[4-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-1-yl]propan-1-one
SMILESC=C(C1CCN(C(=O)C(C)(C)C)CC1)C(F)(F)F
InChIInChI=1S/C13H20F3NO/c1-9(13(14,15)16)10-5-7-17(8-6-10)11(18)12(2,3)4/h10H,1,5-8H2,2-4H3
InChIKeyXRIMCJBEQAFJJO-UHFFFAOYSA-N
XLogP3.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-1-yl]propan-1-one (CID 126750241) is 2,2-dimethyl-1-[4-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-1-yl]propan-1-one is C=C(C1CCN(C(=O)C(C)(C)C)CC1)C(F)(F)F.
What is the InChIKey of 2,2-dimethyl-1-[4-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-1-yl]propan-1-one?
The InChIKey is XRIMCJBEQAFJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO/c1-9(13(14,15)16)10-5-7-17(8-6-10)11(18)12(2,3)4/h10H,1,5-8H2,2-4H3.
What are the key properties of 2,2-dimethyl-1-[4-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-1-yl]propan-1-one?
2,2-dimethyl-1-[4-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-1-yl]propan-1-one has a molecular weight of 263.30 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 126750241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).