3,3,3-trifluoro-1-[4-methyl-6,6-bis(trifluoromethyl)-2,5-dihydropyridin-1-yl]-2-(trifluoromethyl)propan-1-one

C12H9F12NO — CID 12828115

IUPAC3,3,3-trifluoro-1-[4-methyl-6,6-bis(trifluoromethyl)-2,5-dihydropyridin-1-yl]-2-(trifluoromethyl)propan-1-one
SMILESCC1=CCN(C(=O)C(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)(C(F)(F)F)C1
InChIInChI=1S/C12H9F12NO/c1-5-2-3-25(7(26)6(9(13,14)15)10(16,17)18)8(4-5,11(19,20)21)12(22,23)24/h2,6H,3-4H2,1H3
InChIKeyOGMZAGNRFQAOEA-UHFFFAOYSA-N
MW411.19 g/mol
LogP4.77
Rot. Bonds1

About 3,3,3-trifluoro-1-[4-methyl-6,6-bis(trifluoromethyl)-2,5-dihydropyridin-1-yl]-2-(trifluoromethyl)propan-1-one

3,3,3-trifluoro-1-[4-methyl-6,6-bis(trifluoromethyl)-2,5-dihydropyridin-1-yl]-2-(trifluoromethyl)propan-1-one (PubChem CID 12828115) has the molecular formula C12H9F12NO and a molecular weight of 411.19 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-methyl-6,6-bis(trifluoromethyl)-2,5-dihydropyridin-1-yl]-2-(trifluoromethyl)propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[4-methyl-6,6-bis(trifluoromethyl)-2,5-dihydropyridin-1-yl]-2-(trifluoromethyl)propan-1-one
PubChem CID12828115
Molecular FormulaC12H9F12NO
Molecular Weight411.19 g/mol
Exact Mass411.05
IUPAC Name3,3,3-trifluoro-1-[4-methyl-6,6-bis(trifluoromethyl)-2,5-dihydropyridin-1-yl]-2-(trifluoromethyl)propan-1-one
SMILESCC1=CCN(C(=O)C(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)(C(F)(F)F)C1
InChIInChI=1S/C12H9F12NO/c1-5-2-3-25(7(26)6(9(13,14)15)10(16,17)18)8(4-5,11(19,20)21)12(22,23)24/h2,6H,3-4H2,1H3
InChIKeyOGMZAGNRFQAOEA-UHFFFAOYSA-N
XLogP4.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.19
LogP ≤ 54.77
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 3,3,3-trifluoro-1-[4-methyl-6,6-bis(trifluoromethyl)-2,5-dihydropyridin-1-yl]-2-(trifluoromethyl)propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[4-methyl-6,6-bis(trifluoromethyl)-2,5-dihydropyridin-1-yl]-2-(trifluoromethyl)propan-1-one (CID 12828115) is 3,3,3-trifluoro-1-[4-methyl-6,6-bis(trifluoromethyl)-2,5-dihydropyridin-1-yl]-2-(trifluoromethyl)propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[4-methyl-6,6-bis(trifluoromethyl)-2,5-dihydropyridin-1-yl]-2-(trifluoromethyl)propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[4-methyl-6,6-bis(trifluoromethyl)-2,5-dihydropyridin-1-yl]-2-(trifluoromethyl)propan-1-one is CC1=CCN(C(=O)C(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)(C(F)(F)F)C1.
What is the InChIKey of 3,3,3-trifluoro-1-[4-methyl-6,6-bis(trifluoromethyl)-2,5-dihydropyridin-1-yl]-2-(trifluoromethyl)propan-1-one?
The InChIKey is OGMZAGNRFQAOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F12NO/c1-5-2-3-25(7(26)6(9(13,14)15)10(16,17)18)8(4-5,11(19,20)21)12(22,23)24/h2,6H,3-4H2,1H3.
What are the key properties of 3,3,3-trifluoro-1-[4-methyl-6,6-bis(trifluoromethyl)-2,5-dihydropyridin-1-yl]-2-(trifluoromethyl)propan-1-one?
3,3,3-trifluoro-1-[4-methyl-6,6-bis(trifluoromethyl)-2,5-dihydropyridin-1-yl]-2-(trifluoromethyl)propan-1-one has a molecular weight of 411.19 g/mol, XLogP of 4.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[4-methyl-6,6-bis(trifluoromethyl)-2,5-dihydropyridin-1-yl]-2-(trifluoromethyl)propan-1-one is sourced from PubChem (CID 12828115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).