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

C14H15ClF3NO2 — CID 103211140

IUPAC7-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(C(Cl)CCOCC(F)(F)F)cc21
InChIInChI=1S/C14H15ClF3NO2/c15-12(4-6-21-8-14(16,17)18)10-2-1-9-3-5-19-13(20)11(9)7-10/h1-2,7,12H,3-6,8H2,(H,19,20)
InChIKeyHOOMUVUSLJKCCS-UHFFFAOYSA-N
MW321.73 g/mol
LogP3.22
Rot. Bonds5

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

7-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 103211140) has the molecular formula C14H15ClF3NO2 and a molecular weight of 321.73 g/mol. Its IUPAC name is 7-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID103211140
Molecular FormulaC14H15ClF3NO2
Molecular Weight321.73 g/mol
Exact Mass321.07
IUPAC Name7-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(C(Cl)CCOCC(F)(F)F)cc21
InChIInChI=1S/C14H15ClF3NO2/c15-12(4-6-21-8-14(16,17)18)10-2-1-9-3-5-19-13(20)11(9)7-10/h1-2,7,12H,3-6,8H2,(H,19,20)
InChIKeyHOOMUVUSLJKCCS-UHFFFAOYSA-N
XLogP3.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.73
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 103211141
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
8-[chloro-(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526381
5-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-2-fluoro-1,3-dimethylbenzene
CID 103211169
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
7-[2-(methylamino)ethoxy]-3,4-dihydro-2H-isoquinolin-1-one
CID 83853150
8-(1-bromopropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526517
7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103210715
7-(2-cycloheptyl-1-hydroxyethyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 114458589
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-3-(2,2,2-trifluoroethoxy)propyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 103211140) is 7-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2ccc(C(Cl)CCOCC(F)(F)F)cc21.
What is the InChIKey of 7-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is HOOMUVUSLJKCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3NO2/c15-12(4-6-21-8-14(16,17)18)10-2-1-9-3-5-19-13(20)11(9)7-10/h1-2,7,12H,3-6,8H2,(H,19,20).
What are the key properties of 7-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-3,4-dihydro-2H-isoquinolin-1-one?
7-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 321.73 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 103211140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).