2,2-dimethyl-1-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidin-1-yl]propan-1-one

C14H22F3NO — CID 126750316

IUPAC2,2-dimethyl-1-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidin-1-yl]propan-1-one
SMILESC/C=C(/C1CCN(C(=O)C(C)(C)C)CC1)C(F)(F)F
InChIInChI=1S/C14H22F3NO/c1-5-11(14(15,16)17)10-6-8-18(9-7-10)12(19)13(2,3)4/h5,10H,6-9H2,1-4H3/b11-5-
InChIKeyDCXSDXLIFMVDLB-WZUFQYTHSA-N
MW277.33 g/mol
LogP3.78
Rot. Bonds1

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

2,2-dimethyl-1-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidin-1-yl]propan-1-one (PubChem CID 126750316) has the molecular formula C14H22F3NO and a molecular weight of 277.33 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidin-1-yl]propan-1-one
PubChem CID126750316
Molecular FormulaC14H22F3NO
Molecular Weight277.33 g/mol
Exact Mass277.17
IUPAC Name2,2-dimethyl-1-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidin-1-yl]propan-1-one
SMILESC/C=C(/C1CCN(C(=O)C(C)(C)C)CC1)C(F)(F)F
InChIInChI=1S/C14H22F3NO/c1-5-11(14(15,16)17)10-6-8-18(9-7-10)12(19)13(2,3)4/h5,10H,6-9H2,1-4H3/b11-5-
InChIKeyDCXSDXLIFMVDLB-WZUFQYTHSA-N
XLogP3.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.78
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-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidin-1-yl]propan-1-one (CID 126750316) is 2,2-dimethyl-1-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidin-1-yl]propan-1-one is C/C=C(/C1CCN(C(=O)C(C)(C)C)CC1)C(F)(F)F.
What is the InChIKey of 2,2-dimethyl-1-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidin-1-yl]propan-1-one?
The InChIKey is DCXSDXLIFMVDLB-WZUFQYTHSA-N. The full InChI is InChI=1S/C14H22F3NO/c1-5-11(14(15,16)17)10-6-8-18(9-7-10)12(19)13(2,3)4/h5,10H,6-9H2,1-4H3/b11-5-.
What are the key properties of 2,2-dimethyl-1-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidin-1-yl]propan-1-one?
2,2-dimethyl-1-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidin-1-yl]propan-1-one has a molecular weight of 277.33 g/mol, XLogP of 3.78, 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-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 126750316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).