4,4,4-trifluoro-1-(1,2,3,4-tetrahydroquinolin-5-yl)butan-1-one

C13H14F3NO — CID 116610489

IUPAC4,4,4-trifluoro-1-(1,2,3,4-tetrahydroquinolin-5-yl)butan-1-one
SMILESO=C(CCC(F)(F)F)c1cccc2c1CCCN2
InChIInChI=1S/C13H14F3NO/c14-13(15,16)7-6-12(18)10-3-1-5-11-9(10)4-2-8-17-11/h1,3,5,17H,2,4,6-8H2
InChIKeyKFWUMSTZEILMCO-UHFFFAOYSA-N
MW257.25 g/mol
LogP3.57
Rot. Bonds3

About 4,4,4-trifluoro-1-(1,2,3,4-tetrahydroquinolin-5-yl)butan-1-one

4,4,4-trifluoro-1-(1,2,3,4-tetrahydroquinolin-5-yl)butan-1-one (PubChem CID 116610489) has the molecular formula C13H14F3NO and a molecular weight of 257.25 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(1,2,3,4-tetrahydroquinolin-5-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(1,2,3,4-tetrahydroquinolin-5-yl)butan-1-one
PubChem CID116610489
Molecular FormulaC13H14F3NO
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name4,4,4-trifluoro-1-(1,2,3,4-tetrahydroquinolin-5-yl)butan-1-one
SMILESO=C(CCC(F)(F)F)c1cccc2c1CCCN2
InChIInChI=1S/C13H14F3NO/c14-13(15,16)7-6-12(18)10-3-1-5-11-9(10)4-2-8-17-11/h1,3,5,17H,2,4,6-8H2
InChIKeyKFWUMSTZEILMCO-UHFFFAOYSA-N
XLogP3.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(1,2,3,4-tetrahydroquinolin-5-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(1,2,3,4-tetrahydroquinolin-5-yl)butan-1-one (CID 116610489) is 4,4,4-trifluoro-1-(1,2,3,4-tetrahydroquinolin-5-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(1,2,3,4-tetrahydroquinolin-5-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(1,2,3,4-tetrahydroquinolin-5-yl)butan-1-one is O=C(CCC(F)(F)F)c1cccc2c1CCCN2.
What is the InChIKey of 4,4,4-trifluoro-1-(1,2,3,4-tetrahydroquinolin-5-yl)butan-1-one?
The InChIKey is KFWUMSTZEILMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO/c14-13(15,16)7-6-12(18)10-3-1-5-11-9(10)4-2-8-17-11/h1,3,5,17H,2,4,6-8H2.
What are the key properties of 4,4,4-trifluoro-1-(1,2,3,4-tetrahydroquinolin-5-yl)butan-1-one?
4,4,4-trifluoro-1-(1,2,3,4-tetrahydroquinolin-5-yl)butan-1-one has a molecular weight of 257.25 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(1,2,3,4-tetrahydroquinolin-5-yl)butan-1-one is sourced from PubChem (CID 116610489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).