2,8-bis(trifluoromethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one

C11H11F6NO — CID 44558285

IUPAC2,8-bis(trifluoromethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one
SMILESO=C1C=C(C(F)(F)F)NC2C1CCCC2C(F)(F)F
InChIInChI=1S/C11H11F6NO/c12-10(13,14)6-3-1-2-5-7(19)4-8(11(15,16)17)18-9(5)6/h4-6,9,18H,1-3H2
InChIKeyRJUKLLLLRZEGFD-UHFFFAOYSA-N
MW287.20 g/mol
LogP2.95
Rot. Bonds

About 2,8-bis(trifluoromethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one

2,8-bis(trifluoromethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one (PubChem CID 44558285) has the molecular formula C11H11F6NO and a molecular weight of 287.20 g/mol. Its IUPAC name is 2,8-bis(trifluoromethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one.

Molecular Properties

Compound Name2,8-bis(trifluoromethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one
PubChem CID44558285
Molecular FormulaC11H11F6NO
Molecular Weight287.20 g/mol
Exact Mass287.07
IUPAC Name2,8-bis(trifluoromethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one
SMILESO=C1C=C(C(F)(F)F)NC2C1CCCC2C(F)(F)F
InChIInChI=1S/C11H11F6NO/c12-10(13,14)6-3-1-2-5-7(19)4-8(11(15,16)17)18-9(5)6/h4-6,9,18H,1-3H2
InChIKeyRJUKLLLLRZEGFD-UHFFFAOYSA-N
XLogP2.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,8-bis(trifluoromethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one?
The IUPAC name of 2,8-bis(trifluoromethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one (CID 44558285) is 2,8-bis(trifluoromethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one.
What is the SMILES notation for 2,8-bis(trifluoromethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one?
The canonical SMILES for 2,8-bis(trifluoromethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one is O=C1C=C(C(F)(F)F)NC2C1CCCC2C(F)(F)F.
What is the InChIKey of 2,8-bis(trifluoromethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one?
The InChIKey is RJUKLLLLRZEGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F6NO/c12-10(13,14)6-3-1-2-5-7(19)4-8(11(15,16)17)18-9(5)6/h4-6,9,18H,1-3H2.
What are the key properties of 2,8-bis(trifluoromethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one?
2,8-bis(trifluoromethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one has a molecular weight of 287.20 g/mol, XLogP of 2.95, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis(trifluoromethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one is sourced from PubChem (CID 44558285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).