ethyl 6-fluoro-3,3-dimethyl-4H-isoquinoline-1-carboxylate

C14H16FNO2 — CID 102279983

IUPACethyl 6-fluoro-3,3-dimethyl-4H-isoquinoline-1-carboxylate
SMILESCCOC(=O)C1=NC(C)(C)Cc2cc(F)ccc21
InChIInChI=1S/C14H16FNO2/c1-4-18-13(17)12-11-6-5-10(15)7-9(11)8-14(2,3)16-12/h5-7H,4,8H2,1-3H3
InChIKeySFKWQGUPKIBUMT-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.51
Rot. Bonds2

About ethyl 6-fluoro-3,3-dimethyl-4H-isoquinoline-1-carboxylate

ethyl 6-fluoro-3,3-dimethyl-4H-isoquinoline-1-carboxylate (PubChem CID 102279983) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is ethyl 6-fluoro-3,3-dimethyl-4H-isoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-3,3-dimethyl-4H-isoquinoline-1-carboxylate
PubChem CID102279983
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Nameethyl 6-fluoro-3,3-dimethyl-4H-isoquinoline-1-carboxylate
SMILESCCOC(=O)C1=NC(C)(C)Cc2cc(F)ccc21
InChIInChI=1S/C14H16FNO2/c1-4-18-13(17)12-11-6-5-10(15)7-9(11)8-14(2,3)16-12/h5-7H,4,8H2,1-3H3
InChIKeySFKWQGUPKIBUMT-UHFFFAOYSA-N
XLogP2.51
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl (3,3-dimethyl-3,4-dihydro-1-isoquinolinyl)(hydroxyimino)acetate
CID 135401464
Ethyl (hydroxyimino)(3,3,6,7-tetramethyl-3,4-dihydro-1-isoquinolinyl)acetate
CID 135411805
Ethyl 2-diazo-2-(4-fluorophenyl)acetate
CID 137300605
Hydroxyimino-(4a-methyl-1,2,3,4,4a,10b-hexahydro-phenanthridin-6-yl)-acetic acid ethyl ester
CID 135403575
ethyl (2Z)-2-(4-fluorophenyl)-2-methoxyiminoacetate
CID 56601405
Methyl 2-diazo-2-[2-(3-fluorophenyl)phenyl]acetate
CID 101809639
Ethyl 2-diazo-2-(2-fluorophenyl)acetate
CID 125472212
Ethyl 7-fluoro-3,4-dihydroisoquinoline-1-carboxylate
CID 134986888
5,5-Dimethyl-3-phenyl-5,6-dihydro-2H-1,4-oxazin-2-on
CID 121015119
Ethyl 3,4-dihydroisoquinoline-1-carboxylate
CID 15370335
ethyl (E)-alpha-methoxyimino-o-tolylacetate
CID 86754570
Ethyl 3,3-dimethyl-3,4-dihydroisoquinoline-1-carboxylate
CID 102279985

Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-3,3-dimethyl-4H-isoquinoline-1-carboxylate?
The IUPAC name of ethyl 6-fluoro-3,3-dimethyl-4H-isoquinoline-1-carboxylate (CID 102279983) is ethyl 6-fluoro-3,3-dimethyl-4H-isoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-3,3-dimethyl-4H-isoquinoline-1-carboxylate?
The canonical SMILES for ethyl 6-fluoro-3,3-dimethyl-4H-isoquinoline-1-carboxylate is CCOC(=O)C1=NC(C)(C)Cc2cc(F)ccc21.
What is the InChIKey of ethyl 6-fluoro-3,3-dimethyl-4H-isoquinoline-1-carboxylate?
The InChIKey is SFKWQGUPKIBUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-4-18-13(17)12-11-6-5-10(15)7-9(11)8-14(2,3)16-12/h5-7H,4,8H2,1-3H3.
What are the key properties of ethyl 6-fluoro-3,3-dimethyl-4H-isoquinoline-1-carboxylate?
ethyl 6-fluoro-3,3-dimethyl-4H-isoquinoline-1-carboxylate has a molecular weight of 249.28 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-3,3-dimethyl-4H-isoquinoline-1-carboxylate is sourced from PubChem (CID 102279983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).