5-fluoro-2-[[4-(trifluoromethyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C16H13F4NO2S — CID 166321723

IUPAC5-fluoro-2-[[4-(trifluoromethyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2c(F)cccc2CN1Cc1cc(C(F)(F)F)cs1
InChIInChI=1S/C16H13F4NO2S/c17-13-3-1-2-9-6-21(14(15(22)23)5-12(9)13)7-11-4-10(8-24-11)16(18,19)20/h1-4,8,14H,5-7H2,(H,22,23)
InChIKeyIABGSRIABZQFOW-UHFFFAOYSA-N
MW359.34 g/mol
LogP3.92
Rot. Bonds3

About 5-fluoro-2-[[4-(trifluoromethyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

5-fluoro-2-[[4-(trifluoromethyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 166321723) has the molecular formula C16H13F4NO2S and a molecular weight of 359.34 g/mol. Its IUPAC name is 5-fluoro-2-[[4-(trifluoromethyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-2-[[4-(trifluoromethyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID166321723
Molecular FormulaC16H13F4NO2S
Molecular Weight359.34 g/mol
Exact Mass359.06
IUPAC Name5-fluoro-2-[[4-(trifluoromethyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2c(F)cccc2CN1Cc1cc(C(F)(F)F)cs1
InChIInChI=1S/C16H13F4NO2S/c17-13-3-1-2-9-6-21(14(15(22)23)5-12(9)13)7-11-4-10(8-24-11)16(18,19)20/h1-4,8,14H,5-7H2,(H,22,23)
InChIKeyIABGSRIABZQFOW-UHFFFAOYSA-N
XLogP3.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[4-(trifluoromethyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 5-fluoro-2-[[4-(trifluoromethyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 166321723) is 5-fluoro-2-[[4-(trifluoromethyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-fluoro-2-[[4-(trifluoromethyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 5-fluoro-2-[[4-(trifluoromethyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)C1Cc2c(F)cccc2CN1Cc1cc(C(F)(F)F)cs1.
What is the InChIKey of 5-fluoro-2-[[4-(trifluoromethyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is IABGSRIABZQFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4NO2S/c17-13-3-1-2-9-6-21(14(15(22)23)5-12(9)13)7-11-4-10(8-24-11)16(18,19)20/h1-4,8,14H,5-7H2,(H,22,23).
What are the key properties of 5-fluoro-2-[[4-(trifluoromethyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
5-fluoro-2-[[4-(trifluoromethyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 359.34 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[4-(trifluoromethyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 166321723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).