6-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydroisoquinolin-1-one

C14H16F3NO — CID 58318222

IUPAC6-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydroisoquinolin-1-one
SMILESCc1ccc2c(c1)CCN(CCCC(F)(F)F)C2=O
InChIInChI=1S/C14H16F3NO/c1-10-3-4-12-11(9-10)5-8-18(13(12)19)7-2-6-14(15,16)17/h3-4,9H,2,5-8H2,1H3
InChIKeyKKYGFYGFWBJKBD-UHFFFAOYSA-N
MW271.28 g/mol
LogP3.34
Rot. Bonds3

About 6-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydroisoquinolin-1-one

6-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 58318222) has the molecular formula C14H16F3NO and a molecular weight of 271.28 g/mol. Its IUPAC name is 6-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydroisoquinolin-1-one
PubChem CID58318222
Molecular FormulaC14H16F3NO
Molecular Weight271.28 g/mol
Exact Mass271.12
IUPAC Name6-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydroisoquinolin-1-one
SMILESCc1ccc2c(c1)CCN(CCCC(F)(F)F)C2=O
InChIInChI=1S/C14H16F3NO/c1-10-3-4-12-11(9-10)5-8-18(13(12)19)7-2-6-14(15,16)17/h3-4,9H,2,5-8H2,1H3
InChIKeyKKYGFYGFWBJKBD-UHFFFAOYSA-N
XLogP3.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydroisoquinolin-1-one (CID 58318222) is 6-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydroisoquinolin-1-one is Cc1ccc2c(c1)CCN(CCCC(F)(F)F)C2=O.
What is the InChIKey of 6-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is KKYGFYGFWBJKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO/c1-10-3-4-12-11(9-10)5-8-18(13(12)19)7-2-6-14(15,16)17/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 6-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydroisoquinolin-1-one?
6-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 271.28 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 58318222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).