1-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one

C16H19F4NO2 — CID 91662643

IUPAC1-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one
SMILESCC1Cc2ccccc2CN1C(=O)CCOCC(F)(F)C(F)F
InChIInChI=1S/C16H19F4NO2/c1-11-8-12-4-2-3-5-13(12)9-21(11)14(22)6-7-23-10-16(19,20)15(17)18/h2-5,11,15H,6-10H2,1H3
InChIKeyNMZVFIWTFNBOIJ-UHFFFAOYSA-N
MW333.33 g/mol
LogP3.27
Rot. Bonds6

About 1-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one

1-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one (PubChem CID 91662643) has the molecular formula C16H19F4NO2 and a molecular weight of 333.33 g/mol. Its IUPAC name is 1-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one.

Molecular Properties

Compound Name1-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one
PubChem CID91662643
Molecular FormulaC16H19F4NO2
Molecular Weight333.33 g/mol
Exact Mass333.14
IUPAC Name1-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one
SMILESCC1Cc2ccccc2CN1C(=O)CCOCC(F)(F)C(F)F
InChIInChI=1S/C16H19F4NO2/c1-11-8-12-4-2-3-5-13(12)9-21(11)14(22)6-7-23-10-16(19,20)15(17)18/h2-5,11,15H,6-10H2,1H3
InChIKeyNMZVFIWTFNBOIJ-UHFFFAOYSA-N
XLogP3.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one?
The IUPAC name of 1-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one (CID 91662643) is 1-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one.
What is the SMILES notation for 1-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one?
The canonical SMILES for 1-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one is CC1Cc2ccccc2CN1C(=O)CCOCC(F)(F)C(F)F.
What is the InChIKey of 1-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one?
The InChIKey is NMZVFIWTFNBOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F4NO2/c1-11-8-12-4-2-3-5-13(12)9-21(11)14(22)6-7-23-10-16(19,20)15(17)18/h2-5,11,15H,6-10H2,1H3.
What are the key properties of 1-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one?
1-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one has a molecular weight of 333.33 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one is sourced from PubChem (CID 91662643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).