2,2,2-trifluoro-1-(1-methylidene-3,4-dihydroisoquinolin-2-yl)ethanone

C12H10F3NO — CID 58899968

IUPAC2,2,2-trifluoro-1-(1-methylidene-3,4-dihydroisoquinolin-2-yl)ethanone
SMILESC=C1c2ccccc2CCN1C(=O)C(F)(F)F
InChIInChI=1S/C12H10F3NO/c1-8-10-5-3-2-4-9(10)6-7-16(8)11(17)12(13,14)15/h2-5H,1,6-7H2
InChIKeyJIRMMXQZAKUHHZ-UHFFFAOYSA-N
MW241.21 g/mol
LogP2.60
Rot. Bonds

About 2,2,2-trifluoro-1-(1-methylidene-3,4-dihydroisoquinolin-2-yl)ethanone

2,2,2-trifluoro-1-(1-methylidene-3,4-dihydroisoquinolin-2-yl)ethanone (PubChem CID 58899968) has the molecular formula C12H10F3NO and a molecular weight of 241.21 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(1-methylidene-3,4-dihydroisoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(1-methylidene-3,4-dihydroisoquinolin-2-yl)ethanone
PubChem CID58899968
Molecular FormulaC12H10F3NO
Molecular Weight241.21 g/mol
Exact Mass241.07
IUPAC Name2,2,2-trifluoro-1-(1-methylidene-3,4-dihydroisoquinolin-2-yl)ethanone
SMILESC=C1c2ccccc2CCN1C(=O)C(F)(F)F
InChIInChI=1S/C12H10F3NO/c1-8-10-5-3-2-4-9(10)6-7-16(8)11(17)12(13,14)15/h2-5H,1,6-7H2
InChIKeyJIRMMXQZAKUHHZ-UHFFFAOYSA-N
XLogP2.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(1-methylidene-3,4-dihydroisoquinolin-2-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(1-methylidene-3,4-dihydroisoquinolin-2-yl)ethanone (CID 58899968) is 2,2,2-trifluoro-1-(1-methylidene-3,4-dihydroisoquinolin-2-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(1-methylidene-3,4-dihydroisoquinolin-2-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(1-methylidene-3,4-dihydroisoquinolin-2-yl)ethanone is C=C1c2ccccc2CCN1C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(1-methylidene-3,4-dihydroisoquinolin-2-yl)ethanone?
The InChIKey is JIRMMXQZAKUHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO/c1-8-10-5-3-2-4-9(10)6-7-16(8)11(17)12(13,14)15/h2-5H,1,6-7H2.
What are the key properties of 2,2,2-trifluoro-1-(1-methylidene-3,4-dihydroisoquinolin-2-yl)ethanone?
2,2,2-trifluoro-1-(1-methylidene-3,4-dihydroisoquinolin-2-yl)ethanone has a molecular weight of 241.21 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(1-methylidene-3,4-dihydroisoquinolin-2-yl)ethanone is sourced from PubChem (CID 58899968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).