ethyl 2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate

C14H17F2NO2 — CID 134337092

IUPACethyl 2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCCOC(=O)C1c2ccccc2CCN1CC(F)F
InChIInChI=1S/C14H17F2NO2/c1-2-19-14(18)13-11-6-4-3-5-10(11)7-8-17(13)9-12(15)16/h3-6,12-13H,2,7-9H2,1H3
InChIKeyDSLWCPYEDOUVKT-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.41
Rot. Bonds4

About ethyl 2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate

ethyl 2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate (PubChem CID 134337092) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is ethyl 2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
PubChem CID134337092
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Nameethyl 2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCCOC(=O)C1c2ccccc2CCN1CC(F)F
InChIInChI=1S/C14H17F2NO2/c1-2-19-14(18)13-11-6-4-3-5-10(11)7-8-17(13)9-12(15)16/h3-6,12-13H,2,7-9H2,1H3
InChIKeyDSLWCPYEDOUVKT-UHFFFAOYSA-N
XLogP2.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-sulfamoyl-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 14787908
2-ethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173135351
ethyl (1R,2R)-1-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 10987788
ethyl 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10106025
1-but-1-en-2-yl-2-ethyl-3,4-dihydro-1H-isoquinoline
CID 142148353
ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263
ethyl 3,4-dihydro-1H-isochromene-1-carboxylate
CID 12511862
ethyl (5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate
CID 124678849
ethyl (1R,2R)-1-hydroxy-2,3-dihydro-1H-indene-2-carboxylate
CID 102322788
2-benzyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 23333363
ethyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-3-oxobutanoate
CID 10859641
(2S)-1-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methoxypropan-2-ol
CID 95627839

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The IUPAC name of ethyl 2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate (CID 134337092) is ethyl 2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The canonical SMILES for ethyl 2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate is CCOC(=O)C1c2ccccc2CCN1CC(F)F.
What is the InChIKey of ethyl 2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The InChIKey is DSLWCPYEDOUVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-2-19-14(18)13-11-6-4-3-5-10(11)7-8-17(13)9-12(15)16/h3-6,12-13H,2,7-9H2,1H3.
What are the key properties of ethyl 2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate?
ethyl 2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate has a molecular weight of 269.29 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate is sourced from PubChem (CID 134337092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).