(5S)-5-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one

C11H12F3NO — CID 164583561

IUPAC(5S)-5-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one
SMILESO=c1cc[nH]c2c1[C@H](CC(F)(F)F)CCC2
InChIInChI=1S/C11H12F3NO/c12-11(13,14)6-7-2-1-3-8-10(7)9(16)4-5-15-8/h4-5,7H,1-3,6H2,(H,15,16)/t7-/m0/s1
InChIKeyDMZASDDEGSKYJN-ZETCQYMHSA-N
MW231.22 g/mol
LogP2.75
Rot. Bonds1

About (5S)-5-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one

(5S)-5-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one (PubChem CID 164583561) has the molecular formula C11H12F3NO and a molecular weight of 231.22 g/mol. Its IUPAC name is (5S)-5-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one.

Molecular Properties

Compound Name(5S)-5-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one
PubChem CID164583561
Molecular FormulaC11H12F3NO
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name(5S)-5-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one
SMILESO=c1cc[nH]c2c1[C@H](CC(F)(F)F)CCC2
InChIInChI=1S/C11H12F3NO/c12-11(13,14)6-7-2-1-3-8-10(7)9(16)4-5-15-8/h4-5,7H,1-3,6H2,(H,15,16)/t7-/m0/s1
InChIKeyDMZASDDEGSKYJN-ZETCQYMHSA-N
XLogP2.75
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one?
The IUPAC name of (5S)-5-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one (CID 164583561) is (5S)-5-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one.
What is the SMILES notation for (5S)-5-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one?
The canonical SMILES for (5S)-5-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one is O=c1cc[nH]c2c1[C@H](CC(F)(F)F)CCC2.
What is the InChIKey of (5S)-5-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one?
The InChIKey is DMZASDDEGSKYJN-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12F3NO/c12-11(13,14)6-7-2-1-3-8-10(7)9(16)4-5-15-8/h4-5,7H,1-3,6H2,(H,15,16)/t7-/m0/s1.
What are the key properties of (5S)-5-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one?
(5S)-5-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one has a molecular weight of 231.22 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one is sourced from PubChem (CID 164583561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).