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

C12H9F6NO2 — CID 22638987

IUPAC2,6-bis(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(C(F)(F)F)ccc2NC1C(F)(F)F
InChIInChI=1S/C12H9F6NO2/c13-11(14,15)6-1-2-8-5(3-6)4-7(10(20)21)9(19-8)12(16,17)18/h1-3,7,9,19H,4H2,(H,20,21)
InChIKeyCQRTZXPFNMJRCJ-UHFFFAOYSA-N
MW313.20 g/mol
LogP3.31
Rot. Bonds1

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

2,6-bis(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid (PubChem CID 22638987) has the molecular formula C12H9F6NO2 and a molecular weight of 313.20 g/mol. Its IUPAC name is 2,6-bis(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2,6-bis(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
PubChem CID22638987
Molecular FormulaC12H9F6NO2
Molecular Weight313.20 g/mol
Exact Mass313.05
IUPAC Name2,6-bis(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(C(F)(F)F)ccc2NC1C(F)(F)F
InChIInChI=1S/C12H9F6NO2/c13-11(14,15)6-1-2-8-5(3-6)4-7(10(20)21)9(19-8)12(16,17)18/h1-3,7,9,19H,4H2,(H,20,21)
InChIKeyCQRTZXPFNMJRCJ-UHFFFAOYSA-N
XLogP3.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid?
The IUPAC name of 2,6-bis(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid (CID 22638987) is 2,6-bis(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid.
What is the SMILES notation for 2,6-bis(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid?
The canonical SMILES for 2,6-bis(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid is O=C(O)C1Cc2cc(C(F)(F)F)ccc2NC1C(F)(F)F.
What is the InChIKey of 2,6-bis(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid?
The InChIKey is CQRTZXPFNMJRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F6NO2/c13-11(14,15)6-1-2-8-5(3-6)4-7(10(20)21)9(19-8)12(16,17)18/h1-3,7,9,19H,4H2,(H,20,21).
What are the key properties of 2,6-bis(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid?
2,6-bis(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid has a molecular weight of 313.20 g/mol, XLogP of 3.31, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid is sourced from PubChem (CID 22638987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).