3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]cyclopent-2-en-1-one

C11H12F3NO — CID 114490047

IUPAC3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]cyclopent-2-en-1-one
SMILESO=C1C=C(N2CC=C(C(F)(F)F)CC2)CC1
InChIInChI=1S/C11H12F3NO/c12-11(13,14)8-3-5-15(6-4-8)9-1-2-10(16)7-9/h3,7H,1-2,4-6H2
InChIKeyCKMMNZAPTXGLQZ-UHFFFAOYSA-N
MW231.22 g/mol
LogP2.43
Rot. Bonds1

About 3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]cyclopent-2-en-1-one

3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]cyclopent-2-en-1-one (PubChem CID 114490047) has the molecular formula C11H12F3NO and a molecular weight of 231.22 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]cyclopent-2-en-1-one
PubChem CID114490047
Molecular FormulaC11H12F3NO
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]cyclopent-2-en-1-one
SMILESO=C1C=C(N2CC=C(C(F)(F)F)CC2)CC1
InChIInChI=1S/C11H12F3NO/c12-11(13,14)8-3-5-15(6-4-8)9-1-2-10(16)7-9/h3,7H,1-2,4-6H2
InChIKeyCKMMNZAPTXGLQZ-UHFFFAOYSA-N
XLogP2.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-Tetrafluoro-3-piperidin-1-yl-2-(trifluoromethyl)cyclopent-2-en-1-one
CID 13196958
3-Methyl-4-(trifluoromethyl)-6,7,8,9-tetrahydroquinolizin-2-one
CID 59283974
6-methyl-5-(trifluoromethyl)-2,3-dihydro-1H-indolizin-7-one
CID 59284024
3-methyl-4-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-2-one
CID 59284185
1,2,3-Trimethyl-6-(2,2,2-trifluoroethyl)pyridin-4-one
CID 68223766
3-[Methyl(2,2,2-trifluoroethyl)amino]cyclopent-2-en-1-one
CID 104787736
3-[Ethyl(2,2,2-trifluoroethyl)amino]cyclopent-2-en-1-one
CID 104787838
3-[Cyclopropyl(2,2,2-trifluoroethyl)amino]cyclopent-2-en-1-one
CID 104787842
3-[Propyl(2,2,2-trifluoroethyl)amino]cyclopent-2-en-1-one
CID 104787843
3-[Propan-2-yl(2,2,2-trifluoroethyl)amino]cyclopent-2-en-1-one
CID 104787844
3-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]cyclopent-2-en-1-one
CID 104787890
3-[Methyl(3,3,3-trifluoropropyl)amino]cyclopent-2-en-1-one
CID 104787967

Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]cyclopent-2-en-1-one?
The IUPAC name of 3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]cyclopent-2-en-1-one (CID 114490047) is 3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]cyclopent-2-en-1-one.
What is the SMILES notation for 3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]cyclopent-2-en-1-one?
The canonical SMILES for 3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]cyclopent-2-en-1-one is O=C1C=C(N2CC=C(C(F)(F)F)CC2)CC1.
What is the InChIKey of 3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]cyclopent-2-en-1-one?
The InChIKey is CKMMNZAPTXGLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO/c12-11(13,14)8-3-5-15(6-4-8)9-1-2-10(16)7-9/h3,7H,1-2,4-6H2.
What are the key properties of 3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]cyclopent-2-en-1-one?
3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]cyclopent-2-en-1-one has a molecular weight of 231.22 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]cyclopent-2-en-1-one is sourced from PubChem (CID 114490047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).