1-(7-chloro-1-ethylidene-3,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone

C13H11ClF3NO — CID 162540247

IUPAC1-(7-chloro-1-ethylidene-3,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESCC=C1c2cc(Cl)ccc2CCN1C(=O)C(F)(F)F
InChIInChI=1S/C13H11ClF3NO/c1-2-11-10-7-9(14)4-3-8(10)5-6-18(11)12(19)13(15,16)17/h2-4,7H,5-6H2,1H3
InChIKeyOGCLNHGMRSOQIM-UHFFFAOYSA-N
MW289.68 g/mol
LogP3.65
Rot. Bonds

About 1-(7-chloro-1-ethylidene-3,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone

1-(7-chloro-1-ethylidene-3,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone (PubChem CID 162540247) has the molecular formula C13H11ClF3NO and a molecular weight of 289.68 g/mol. Its IUPAC name is 1-(7-chloro-1-ethylidene-3,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(7-chloro-1-ethylidene-3,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone
PubChem CID162540247
Molecular FormulaC13H11ClF3NO
Molecular Weight289.68 g/mol
Exact Mass289.05
IUPAC Name1-(7-chloro-1-ethylidene-3,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESCC=C1c2cc(Cl)ccc2CCN1C(=O)C(F)(F)F
InChIInChI=1S/C13H11ClF3NO/c1-2-11-10-7-9(14)4-3-8(10)5-6-18(11)12(19)13(15,16)17/h2-4,7H,5-6H2,1H3
InChIKeyOGCLNHGMRSOQIM-UHFFFAOYSA-N
XLogP3.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.68
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-1-ethylidene-3,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(7-chloro-1-ethylidene-3,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone (CID 162540247) is 1-(7-chloro-1-ethylidene-3,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(7-chloro-1-ethylidene-3,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(7-chloro-1-ethylidene-3,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone is CC=C1c2cc(Cl)ccc2CCN1C(=O)C(F)(F)F.
What is the InChIKey of 1-(7-chloro-1-ethylidene-3,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is OGCLNHGMRSOQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3NO/c1-2-11-10-7-9(14)4-3-8(10)5-6-18(11)12(19)13(15,16)17/h2-4,7H,5-6H2,1H3.
What are the key properties of 1-(7-chloro-1-ethylidene-3,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone?
1-(7-chloro-1-ethylidene-3,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 289.68 g/mol, XLogP of 3.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-1-ethylidene-3,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 162540247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).