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

Name: Ethyl 7-fluoro-3,4-dihydroisoquinoline-1-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₂H₁₂FNO₂ — CID 134986888

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	Ethyl 7-fluoro-3,4-dihydroisoquinoline-1-carboxylate
PubChem CID	134986888
Molecular Formula	C₁₂H₁₂FNO₂
Molecular Weight	221.23 g/mol
Exact Mass	221.09
IUPAC Name	ethyl 7-fluoro-3,4-dihydroisoquinoline-1-carboxylate
SMILES	CCOC(=O)C1=NCCc2ccc(F)cc21
InChI	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
InChIKey	KNGCEHJQALCPSH-UHFFFAOYSA-N
XLogP	1.73
TPSA	38.66 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	2
Heavy Atoms	16
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	221.23
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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).

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Sources

PubChem CID 134986888 — identifiers, structure, computed properties (public domain)

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