ethyl 7-fluoro-3,4-dihydroisoquinoline-1-carboxylate

C12H12FNO2 — CID 134986888

IUPACethyl 7-fluoro-3,4-dihydroisoquinoline-1-carboxylate
SMILESCCOC(=O)C1=NCCc2ccc(F)cc21
InChIInChI=1S/C12H12FNO2/c1-2-16-12(15)11-10-7-9(13)4-3-8(10)5-6-14-11/h3-4,7H,2,5-6H2,1H3
InChIKeyKNGCEHJQALCPSH-UHFFFAOYSA-N
MW221.23 g/mol
LogP1.73
Rot. Bonds2

About ethyl 7-fluoro-3,4-dihydroisoquinoline-1-carboxylate

ethyl 7-fluoro-3,4-dihydroisoquinoline-1-carboxylate (PubChem CID 134986888) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is ethyl 7-fluoro-3,4-dihydroisoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 7-fluoro-3,4-dihydroisoquinoline-1-carboxylate
PubChem CID134986888
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Nameethyl 7-fluoro-3,4-dihydroisoquinoline-1-carboxylate
SMILESCCOC(=O)C1=NCCc2ccc(F)cc21
InChIInChI=1S/C12H12FNO2/c1-2-16-12(15)11-10-7-9(13)4-3-8(10)5-6-14-11/h3-4,7H,2,5-6H2,1H3
InChIKeyKNGCEHJQALCPSH-UHFFFAOYSA-N
XLogP1.73
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5(2H)-Oxazolone, 4-phenyl-2-(trifluoromethyl)-
CID 2740931
Ethyl (3,3-dimethyl-3,4-dihydro-1-isoquinolinyl)(hydroxyimino)acetate
CID 135401464
Ethyl 2-diazo-2-(4-fluorophenyl)acetate
CID 137300605
Methyl-(E)-2-(2-tolyl)-2-methoxyiminoacetate
CID 14329206
ethyl (2Z)-2-(4-fluorophenyl)-2-methoxyiminoacetate
CID 56601405
ethyl 6-fluoro-3,3-dimethyl-4H-isoquinoline-1-carboxylate
CID 102279983
(2S)-2-(azidomethyl)-5-(4-fluorophenyl)-2,3-dihydro-1,4-oxazin-6-one
CID 102340546
Ethyl 2-diazo-2-(2-fluorophenyl)acetate
CID 125472212
Tert-butyl 2-benzylimino-2-(4-fluorophenyl)acetate
CID 154710810
5,5-Dimethyl-3-phenyl-5,6-dihydro-2H-1,4-oxazin-2-on
CID 121015119
Methyl (2E)-(methoxyimino)(2-methylphenyl)acetate
CID 10998216
Ethyl 3,4-dihydroisoquinoline-1-carboxylate
CID 15370335

Frequently Asked Questions

What is the IUPAC name of ethyl 7-fluoro-3,4-dihydroisoquinoline-1-carboxylate?
The IUPAC name of ethyl 7-fluoro-3,4-dihydroisoquinoline-1-carboxylate (CID 134986888) is ethyl 7-fluoro-3,4-dihydroisoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 7-fluoro-3,4-dihydroisoquinoline-1-carboxylate?
The canonical SMILES for ethyl 7-fluoro-3,4-dihydroisoquinoline-1-carboxylate is CCOC(=O)C1=NCCc2ccc(F)cc21.
What is the InChIKey of ethyl 7-fluoro-3,4-dihydroisoquinoline-1-carboxylate?
The InChIKey is KNGCEHJQALCPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2/c1-2-16-12(15)11-10-7-9(13)4-3-8(10)5-6-14-11/h3-4,7H,2,5-6H2,1H3.
What are the key properties of ethyl 7-fluoro-3,4-dihydroisoquinoline-1-carboxylate?
ethyl 7-fluoro-3,4-dihydroisoquinoline-1-carboxylate has a molecular weight of 221.23 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-fluoro-3,4-dihydroisoquinoline-1-carboxylate is sourced from PubChem (CID 134986888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).