ethyl 4,4-difluoro-3,3-dimethylisoquinoline-1-carboxylate

C14H15F2NO2 — CID 139347420

IUPACethyl 4,4-difluoro-3,3-dimethylisoquinoline-1-carboxylate
SMILESCCOC(=O)C1=NC(C)(C)C(F)(F)c2ccccc21
InChIInChI=1S/C14H15F2NO2/c1-4-19-12(18)11-9-7-5-6-8-10(9)14(15,16)13(2,3)17-11/h5-8H,4H2,1-3H3
InChIKeyXVLFPOJAIYYWIF-UHFFFAOYSA-N
MW267.27 g/mol
LogP2.92
Rot. Bonds2

About ethyl 4,4-difluoro-3,3-dimethylisoquinoline-1-carboxylate

ethyl 4,4-difluoro-3,3-dimethylisoquinoline-1-carboxylate (PubChem CID 139347420) has the molecular formula C14H15F2NO2 and a molecular weight of 267.27 g/mol. Its IUPAC name is ethyl 4,4-difluoro-3,3-dimethylisoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 4,4-difluoro-3,3-dimethylisoquinoline-1-carboxylate
PubChem CID139347420
Molecular FormulaC14H15F2NO2
Molecular Weight267.27 g/mol
Exact Mass267.11
IUPAC Nameethyl 4,4-difluoro-3,3-dimethylisoquinoline-1-carboxylate
SMILESCCOC(=O)C1=NC(C)(C)C(F)(F)c2ccccc21
InChIInChI=1S/C14H15F2NO2/c1-4-19-12(18)11-9-7-5-6-8-10(9)14(15,16)13(2,3)17-11/h5-8H,4H2,1-3H3
InChIKeyXVLFPOJAIYYWIF-UHFFFAOYSA-N
XLogP2.92
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4,4-difluoro-3,3-dimethylisoquinoline-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-difluoro-3,3-dimethylisoquinoline-1-carboxylate?
The IUPAC name of ethyl 4,4-difluoro-3,3-dimethylisoquinoline-1-carboxylate (CID 139347420) is ethyl 4,4-difluoro-3,3-dimethylisoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 4,4-difluoro-3,3-dimethylisoquinoline-1-carboxylate?
The canonical SMILES for ethyl 4,4-difluoro-3,3-dimethylisoquinoline-1-carboxylate is CCOC(=O)C1=NC(C)(C)C(F)(F)c2ccccc21.
What is the InChIKey of ethyl 4,4-difluoro-3,3-dimethylisoquinoline-1-carboxylate?
The InChIKey is XVLFPOJAIYYWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO2/c1-4-19-12(18)11-9-7-5-6-8-10(9)14(15,16)13(2,3)17-11/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 4,4-difluoro-3,3-dimethylisoquinoline-1-carboxylate?
ethyl 4,4-difluoro-3,3-dimethylisoquinoline-1-carboxylate has a molecular weight of 267.27 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-difluoro-3,3-dimethylisoquinoline-1-carboxylate is sourced from PubChem (CID 139347420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).