1,1,1,3,3,3-hexafluoropropan-2-yl 1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C14H13F6NO2 — CID 138619097

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1c2ccccc2CCN1C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H13F6NO2/c1-8-10-5-3-2-4-9(10)6-7-21(8)12(22)23-11(13(15,16)17)14(18,19)20/h2-5,8,11H,6-7H2,1H3
InChIKeyHPBVTXYNYRLJSG-UHFFFAOYSA-N
MW341.25 g/mol
LogP4.24
Rot. Bonds1

About 1,1,1,3,3,3-hexafluoropropan-2-yl 1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 138619097) has the molecular formula C14H13F6NO2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID138619097
Molecular FormulaC14H13F6NO2
Molecular Weight341.25 g/mol
Exact Mass341.09
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1c2ccccc2CCN1C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H13F6NO2/c1-8-10-5-3-2-4-9(10)6-7-21(8)12(22)23-11(13(15,16)17)14(18,19)20/h2-5,8,11H,6-7H2,1H3
InChIKeyHPBVTXYNYRLJSG-UHFFFAOYSA-N
XLogP4.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

2-(Trifluoroacetyl)-1,2,3,4-tetrahydroisoquinoline
CID 615216
ethyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate
CID 13560681
2-methylpropyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate
CID 14107035
US10030020, Example 162
CID 132114524
US10030020, Example 163
CID 132114547
US10030020, Example 149
CID 132114549
US10030020, Example 147
CID 132114562
US10030020, Example 148
CID 132114605
US10030020, Example 177
CID 132114742
US10030020, Example 145
CID 132114768
US10030020, Example 180
CID 132114833
US10030020, Example 144
CID 132114891

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 138619097) is 1,1,1,3,3,3-hexafluoropropan-2-yl 1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC1c2ccccc2CCN1C(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is HPBVTXYNYRLJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F6NO2/c1-8-10-5-3-2-4-9(10)6-7-21(8)12(22)23-11(13(15,16)17)14(18,19)20/h2-5,8,11H,6-7H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 341.25 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 138619097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).