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

C11H7F12NO — CID 12828114

IUPAC1-[6,6-bis(trifluoromethyl)-2,5-dihydropyridin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
SMILESO=C(C(C(F)(F)F)C(F)(F)F)N1CC=CCC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H7F12NO/c12-8(13,14)5(9(15,16)17)6(25)24-4-2-1-3-7(24,10(18,19)20)11(21,22)23/h1-2,5H,3-4H2
InChIKeyLCLKWUINXVZSBC-UHFFFAOYSA-N
MW397.16 g/mol
LogP4.38
Rot. Bonds1

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

1-[6,6-bis(trifluoromethyl)-2,5-dihydropyridin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one (PubChem CID 12828114) has the molecular formula C11H7F12NO and a molecular weight of 397.16 g/mol. Its IUPAC name is 1-[6,6-bis(trifluoromethyl)-2,5-dihydropyridin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one.

Molecular Properties

Compound Name1-[6,6-bis(trifluoromethyl)-2,5-dihydropyridin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
PubChem CID12828114
Molecular FormulaC11H7F12NO
Molecular Weight397.16 g/mol
Exact Mass397.03
IUPAC Name1-[6,6-bis(trifluoromethyl)-2,5-dihydropyridin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
SMILESO=C(C(C(F)(F)F)C(F)(F)F)N1CC=CCC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H7F12NO/c12-8(13,14)5(9(15,16)17)6(25)24-4-2-1-3-7(24,10(18,19)20)11(21,22)23/h1-2,5H,3-4H2
InChIKeyLCLKWUINXVZSBC-UHFFFAOYSA-N
XLogP4.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.16
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-Trifluoro-1-[4-methyl-6,6-bis(trifluoromethyl)-2,5-dihydropyridin-1-yl]-2-(trifluoromethyl)propan-1-one
CID 12828115
3,3,3-Trifluoro-1-[5-methyl-6,6-bis(trifluoromethyl)-2,5-dihydropyridin-1-yl]-2-(trifluoromethyl)propan-1-one
CID 12828116
1-(3,6-dihydro-2H-pyridin-1-yl)-2,2,3,3-tetrafluoropropan-1-one
CID 103947495
1-(3,6-dihydro-2H-pyridin-1-yl)-2,2,3,3,3-pentafluoropropan-1-one
CID 108095577
2,2,3,3,3-pentafluoro-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 108095581

Frequently Asked Questions

What is the IUPAC name of 1-[6,6-bis(trifluoromethyl)-2,5-dihydropyridin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
The IUPAC name of 1-[6,6-bis(trifluoromethyl)-2,5-dihydropyridin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one (CID 12828114) is 1-[6,6-bis(trifluoromethyl)-2,5-dihydropyridin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one.
What is the SMILES notation for 1-[6,6-bis(trifluoromethyl)-2,5-dihydropyridin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
The canonical SMILES for 1-[6,6-bis(trifluoromethyl)-2,5-dihydropyridin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one is O=C(C(C(F)(F)F)C(F)(F)F)N1CC=CCC1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[6,6-bis(trifluoromethyl)-2,5-dihydropyridin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
The InChIKey is LCLKWUINXVZSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F12NO/c12-8(13,14)5(9(15,16)17)6(25)24-4-2-1-3-7(24,10(18,19)20)11(21,22)23/h1-2,5H,3-4H2.
What are the key properties of 1-[6,6-bis(trifluoromethyl)-2,5-dihydropyridin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
1-[6,6-bis(trifluoromethyl)-2,5-dihydropyridin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one has a molecular weight of 397.16 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,6-bis(trifluoromethyl)-2,5-dihydropyridin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one is sourced from PubChem (CID 12828114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).