1-(3-methylpiperidin-3-yl)-2-(trifluoromethyl)prop-2-en-1-one

C10H14F3NO — CID 130565002

IUPAC1-(3-methylpiperidin-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
SMILESC=C(C(=O)C1(C)CCCNC1)C(F)(F)F
InChIInChI=1S/C10H14F3NO/c1-7(10(11,12)13)8(15)9(2)4-3-5-14-6-9/h14H,1,3-6H2,2H3
InChIKeyABMZYGBPAMGUDO-UHFFFAOYSA-N
MW221.22 g/mol
LogP2.06
Rot. Bonds2

About 1-(3-methylpiperidin-3-yl)-2-(trifluoromethyl)prop-2-en-1-one

1-(3-methylpiperidin-3-yl)-2-(trifluoromethyl)prop-2-en-1-one (PubChem CID 130565002) has the molecular formula C10H14F3NO and a molecular weight of 221.22 g/mol. Its IUPAC name is 1-(3-methylpiperidin-3-yl)-2-(trifluoromethyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-methylpiperidin-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
PubChem CID130565002
Molecular FormulaC10H14F3NO
Molecular Weight221.22 g/mol
Exact Mass221.10
IUPAC Name1-(3-methylpiperidin-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
SMILESC=C(C(=O)C1(C)CCCNC1)C(F)(F)F
InChIInChI=1S/C10H14F3NO/c1-7(10(11,12)13)8(15)9(2)4-3-5-14-6-9/h14H,1,3-6H2,2H3
InChIKeyABMZYGBPAMGUDO-UHFFFAOYSA-N
XLogP2.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4,4-dimethyl-2,3-dihydro-1H-pyridin-5-yl)-2,2-difluoropropan-1-one
CID 167113800
1-[(3S,4E)-4-(fluoromethylidene)-3-methylpiperidin-3-yl]ethanone
CID 176883295
1-Piperidin-4-yl-2-(trifluoromethyl)prop-2-en-1-one
CID 130564987
1-[(3S,4E)-4-(fluoromethylidene)-3-methylpiperidin-3-yl]ethanone;hydrochloride
CID 176883294
1-(3-Ethylpiperidin-3-yl)-4-methylpent-4-en-1-one
CID 114477927
4-Methyl-1-(3-methylpiperidin-3-yl)pent-4-en-1-one
CID 114477930
4-Methyl-1-(3-propylpiperidin-3-yl)pent-4-en-1-one
CID 114477931
2-Methyl-1-(piperidin-3-yl)prop-2-en-1-one
CID 116548001
1-(3-Ethylpiperidin-3-yl)prop-2-en-1-one
CID 116568564
1-(3-Ethylpiperidin-3-yl)-2-methylprop-2-en-1-one
CID 116568565
1-(3-Ethylpiperidin-3-yl)-3-methylbut-3-en-1-one
CID 116568675
1-(3-Ethylpiperidin-3-yl)-3-methylidenepentan-1-one
CID 116568734

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpiperidin-3-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The IUPAC name of 1-(3-methylpiperidin-3-yl)-2-(trifluoromethyl)prop-2-en-1-one (CID 130565002) is 1-(3-methylpiperidin-3-yl)-2-(trifluoromethyl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-methylpiperidin-3-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The canonical SMILES for 1-(3-methylpiperidin-3-yl)-2-(trifluoromethyl)prop-2-en-1-one is C=C(C(=O)C1(C)CCCNC1)C(F)(F)F.
What is the InChIKey of 1-(3-methylpiperidin-3-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The InChIKey is ABMZYGBPAMGUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO/c1-7(10(11,12)13)8(15)9(2)4-3-5-14-6-9/h14H,1,3-6H2,2H3.
What are the key properties of 1-(3-methylpiperidin-3-yl)-2-(trifluoromethyl)prop-2-en-1-one?
1-(3-methylpiperidin-3-yl)-2-(trifluoromethyl)prop-2-en-1-one has a molecular weight of 221.22 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpiperidin-3-yl)-2-(trifluoromethyl)prop-2-en-1-one is sourced from PubChem (CID 130565002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).