6-(4-fluorophenyl)-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid

C17H13F4NO2 — CID 22638954

IUPAC6-(4-fluorophenyl)-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(-c3ccc(F)cc3)ccc2NC1C(F)(F)F
InChIInChI=1S/C17H13F4NO2/c18-12-4-1-9(2-5-12)10-3-6-14-11(7-10)8-13(16(23)24)15(22-14)17(19,20)21/h1-7,13,15,22H,8H2,(H,23,24)
InChIKeyJCRHREKXYBIJQX-UHFFFAOYSA-N
MW339.29 g/mol
LogP4.09
Rot. Bonds2

About 6-(4-fluorophenyl)-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid

6-(4-fluorophenyl)-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid (PubChem CID 22638954) has the molecular formula C17H13F4NO2 and a molecular weight of 339.29 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-(4-fluorophenyl)-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
PubChem CID22638954
Molecular FormulaC17H13F4NO2
Molecular Weight339.29 g/mol
Exact Mass339.09
IUPAC Name6-(4-fluorophenyl)-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(-c3ccc(F)cc3)ccc2NC1C(F)(F)F
InChIInChI=1S/C17H13F4NO2/c18-12-4-1-9(2-5-12)10-3-6-14-11(7-10)8-13(16(23)24)15(22-14)17(19,20)21/h1-7,13,15,22H,8H2,(H,23,24)
InChIKeyJCRHREKXYBIJQX-UHFFFAOYSA-N
XLogP4.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid?
The IUPAC name of 6-(4-fluorophenyl)-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid (CID 22638954) is 6-(4-fluorophenyl)-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid.
What is the SMILES notation for 6-(4-fluorophenyl)-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid?
The canonical SMILES for 6-(4-fluorophenyl)-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid is O=C(O)C1Cc2cc(-c3ccc(F)cc3)ccc2NC1C(F)(F)F.
What is the InChIKey of 6-(4-fluorophenyl)-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid?
The InChIKey is JCRHREKXYBIJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4NO2/c18-12-4-1-9(2-5-12)10-3-6-14-11(7-10)8-13(16(23)24)15(22-14)17(19,20)21/h1-7,13,15,22H,8H2,(H,23,24).
What are the key properties of 6-(4-fluorophenyl)-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid?
6-(4-fluorophenyl)-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid has a molecular weight of 339.29 g/mol, XLogP of 4.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid is sourced from PubChem (CID 22638954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).