ethane;(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[2-(trifluoromethyl)cyclopropyl]methanone

C13H20F3NO — CID 177162084

IUPACethane;(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[2-(trifluoromethyl)cyclopropyl]methanone
SMILESCC.CC1=CCN(C(=O)C2CC2C(F)(F)F)CC1
InChIInChI=1S/C11H14F3NO.C2H6/c1-7-2-4-15(5-3-7)10(16)8-6-9(8)11(12,13)14;1-2/h2,8-9H,3-6H2,1H3;1-2H3
InChIKeyRIOMHIRQFNOQMK-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.39
Rot. Bonds1

About ethane;(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[2-(trifluoromethyl)cyclopropyl]methanone

ethane;(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[2-(trifluoromethyl)cyclopropyl]methanone (PubChem CID 177162084) has the molecular formula C13H20F3NO and a molecular weight of 263.30 g/mol. Its IUPAC name is ethane;(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[2-(trifluoromethyl)cyclopropyl]methanone.

Molecular Properties

Compound Nameethane;(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[2-(trifluoromethyl)cyclopropyl]methanone
PubChem CID177162084
Molecular FormulaC13H20F3NO
Molecular Weight263.30 g/mol
Exact Mass263.15
IUPAC Nameethane;(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[2-(trifluoromethyl)cyclopropyl]methanone
SMILESCC.CC1=CCN(C(=O)C2CC2C(F)(F)F)CC1
InChIInChI=1S/C11H14F3NO.C2H6/c1-7-2-4-15(5-3-7)10(16)8-6-9(8)11(12,13)14;1-2/h2,8-9H,3-6H2,1H3;1-2H3
InChIKeyRIOMHIRQFNOQMK-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 ethane;(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[2-(trifluoromethyl)cyclopropyl]methanone?
The IUPAC name of ethane;(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[2-(trifluoromethyl)cyclopropyl]methanone (CID 177162084) is ethane;(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[2-(trifluoromethyl)cyclopropyl]methanone.
What is the SMILES notation for ethane;(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[2-(trifluoromethyl)cyclopropyl]methanone?
The canonical SMILES for ethane;(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[2-(trifluoromethyl)cyclopropyl]methanone is CC.CC1=CCN(C(=O)C2CC2C(F)(F)F)CC1.
What is the InChIKey of ethane;(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[2-(trifluoromethyl)cyclopropyl]methanone?
The InChIKey is RIOMHIRQFNOQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO.C2H6/c1-7-2-4-15(5-3-7)10(16)8-6-9(8)11(12,13)14;1-2/h2,8-9H,3-6H2,1H3;1-2H3.
What are the key properties of ethane;(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[2-(trifluoromethyl)cyclopropyl]methanone?
ethane;(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[2-(trifluoromethyl)cyclopropyl]methanone 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 ethane;(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[2-(trifluoromethyl)cyclopropyl]methanone is sourced from PubChem (CID 177162084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).