7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2H-isoquinolin-1-one

C13H13ClF3NO2 — CID 103211141

IUPAC7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(C(Cl)COCC(F)(F)F)cc21
InChIInChI=1S/C13H13ClF3NO2/c14-11(6-20-7-13(15,16)17)9-2-1-8-3-4-18-12(19)10(8)5-9/h1-2,5,11H,3-4,6-7H2,(H,18,19)
InChIKeyGOSNNFKWZFJYPE-UHFFFAOYSA-N
MW307.70 g/mol
LogP2.83
Rot. Bonds4

About 7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2H-isoquinolin-1-one

7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 103211141) has the molecular formula C13H13ClF3NO2 and a molecular weight of 307.70 g/mol. Its IUPAC name is 7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID103211141
Molecular FormulaC13H13ClF3NO2
Molecular Weight307.70 g/mol
Exact Mass307.06
IUPAC Name7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(C(Cl)COCC(F)(F)F)cc21
InChIInChI=1S/C13H13ClF3NO2/c14-11(6-20-7-13(15,16)17)9-2-1-8-3-4-18-12(19)10(8)5-9/h1-2,5,11H,3-4,6-7H2,(H,18,19)
InChIKeyGOSNNFKWZFJYPE-UHFFFAOYSA-N
XLogP2.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

7-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 103211140
7-(1-chloro-2-cyclobutylethyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 103165904
7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103210715
8-(1-bromo-4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526472
8-(1-chloroethyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526384
1-chloro-4-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]benzene
CID 103210534
8-[chloro-(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526381
7-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 80538873
8-[chloro(cyclohexyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526446
1-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-4-ethylbenzene
CID 103210637
8-(1-bromopropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526517
7-[amino-(3-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 80644575

Frequently Asked Questions

What is the IUPAC name of 7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 103211141) is 7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2ccc(C(Cl)COCC(F)(F)F)cc21.
What is the InChIKey of 7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is GOSNNFKWZFJYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO2/c14-11(6-20-7-13(15,16)17)9-2-1-8-3-4-18-12(19)10(8)5-9/h1-2,5,11H,3-4,6-7H2,(H,18,19).
What are the key properties of 7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2H-isoquinolin-1-one?
7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 307.70 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 103211141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).