1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

C13H14F3NO2 — CID 83956705

IUPAC1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESCC1c2ccc(C(=O)O)cc2CCN1CC(F)(F)F
InChIInChI=1S/C13H14F3NO2/c1-8-11-3-2-10(12(18)19)6-9(11)4-5-17(8)7-13(14,15)16/h2-3,6,8H,4-5,7H2,1H3,(H,18,19)
InChIKeyFNSPYWGWPPYGGS-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.87
Rot. Bonds2

About 1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (PubChem CID 83956705) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is 1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
PubChem CID83956705
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESCC1c2ccc(C(=O)O)cc2CCN1CC(F)(F)F
InChIInChI=1S/C13H14F3NO2/c1-8-11-3-2-10(12(18)19)6-9(11)4-5-17(8)7-13(14,15)16/h2-3,6,8H,4-5,7H2,1H3,(H,18,19)
InChIKeyFNSPYWGWPPYGGS-UHFFFAOYSA-N
XLogP2.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The IUPAC name of 1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (CID 83956705) is 1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.
What is the SMILES notation for 1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The canonical SMILES for 1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is CC1c2ccc(C(=O)O)cc2CCN1CC(F)(F)F.
What is the InChIKey of 1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The InChIKey is FNSPYWGWPPYGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-8-11-3-2-10(12(18)19)6-9(11)4-5-17(8)7-13(14,15)16/h2-3,6,8H,4-5,7H2,1H3,(H,18,19).
What are the key properties of 1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid has a molecular weight of 273.25 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is sourced from PubChem (CID 83956705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).