1-(4-ethynylpiperidin-1-yl)-2,2,2-trifluoroethanone

C9H10F3NO — CID 126598063

IUPAC1-(4-ethynylpiperidin-1-yl)-2,2,2-trifluoroethanone
SMILESC#CC1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H10F3NO/c1-2-7-3-5-13(6-4-7)8(14)9(10,11)12/h1,7H,3-6H2
InChIKeyMKDRIPZJZLQYEK-UHFFFAOYSA-N
MW205.18 g/mol
LogP1.42
Rot. Bonds

About 1-(4-ethynylpiperidin-1-yl)-2,2,2-trifluoroethanone

1-(4-ethynylpiperidin-1-yl)-2,2,2-trifluoroethanone (PubChem CID 126598063) has the molecular formula C9H10F3NO and a molecular weight of 205.18 g/mol. Its IUPAC name is 1-(4-ethynylpiperidin-1-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(4-ethynylpiperidin-1-yl)-2,2,2-trifluoroethanone
PubChem CID126598063
Molecular FormulaC9H10F3NO
Molecular Weight205.18 g/mol
Exact Mass205.07
IUPAC Name1-(4-ethynylpiperidin-1-yl)-2,2,2-trifluoroethanone
SMILESC#CC1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H10F3NO/c1-2-7-3-5-13(6-4-7)8(14)9(10,11)12/h1,7H,3-6H2
InChIKeyMKDRIPZJZLQYEK-UHFFFAOYSA-N
XLogP1.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.18
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylic acid
CID 4552138
1-(4-ethynylpiperidin-1-yl)-2,2-difluoroethanone
CID 126598081
2,2,2-trifluoro-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 110344018
2,2,2-trifluoro-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 24744899
1-[4-(aminomethyl)piperidin-1-yl]-2,2,2-trifluoroethanone;hydrochloride
CID 54595642
2,2,2-trifluoro-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 10330779
1-[4-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 110364785
1-(4-ethynylpiperidin-1-yl)propan-1-one
CID 138985920
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2,2,2-trifluoroethanone
CID 108932472
2,2,2-trifluoro-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]acetamide
CID 108548655
2,2,2-trifluoro-1-(4-piperidin-4-ylpiperidin-1-yl)ethanone
CID 90786126
1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide
CID 103637569

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethynylpiperidin-1-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(4-ethynylpiperidin-1-yl)-2,2,2-trifluoroethanone (CID 126598063) is 1-(4-ethynylpiperidin-1-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(4-ethynylpiperidin-1-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(4-ethynylpiperidin-1-yl)-2,2,2-trifluoroethanone is C#CC1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-(4-ethynylpiperidin-1-yl)-2,2,2-trifluoroethanone?
The InChIKey is MKDRIPZJZLQYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO/c1-2-7-3-5-13(6-4-7)8(14)9(10,11)12/h1,7H,3-6H2.
What are the key properties of 1-(4-ethynylpiperidin-1-yl)-2,2,2-trifluoroethanone?
1-(4-ethynylpiperidin-1-yl)-2,2,2-trifluoroethanone has a molecular weight of 205.18 g/mol, XLogP of 1.42, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethynylpiperidin-1-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 126598063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).