2-[8-chloro-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid

C12H11ClF3NO2 — CID 18959576

IUPAC2-[8-chloro-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid
SMILESO=C(O)Cc1cc(Cl)c2c(c1)CCC(C(F)(F)F)N2
InChIInChI=1S/C12H11ClF3NO2/c13-8-4-6(5-10(18)19)3-7-1-2-9(12(14,15)16)17-11(7)8/h3-4,9,17H,1-2,5H2,(H,18,19)
InChIKeyQCFOHJJGMFEJSE-UHFFFAOYSA-N
MW293.67 g/mol
LogP3.26
Rot. Bonds2

About 2-[8-chloro-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid

2-[8-chloro-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid (PubChem CID 18959576) has the molecular formula C12H11ClF3NO2 and a molecular weight of 293.67 g/mol. Its IUPAC name is 2-[8-chloro-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[8-chloro-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid
PubChem CID18959576
Molecular FormulaC12H11ClF3NO2
Molecular Weight293.67 g/mol
Exact Mass293.04
IUPAC Name2-[8-chloro-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid
SMILESO=C(O)Cc1cc(Cl)c2c(c1)CCC(C(F)(F)F)N2
InChIInChI=1S/C12H11ClF3NO2/c13-8-4-6(5-10(18)19)3-7-1-2-9(12(14,15)16)17-11(7)8/h3-4,9,17H,1-2,5H2,(H,18,19)
InChIKeyQCFOHJJGMFEJSE-UHFFFAOYSA-N
XLogP3.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.67
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid?
The IUPAC name of 2-[8-chloro-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid (CID 18959576) is 2-[8-chloro-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid.
What is the SMILES notation for 2-[8-chloro-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid?
The canonical SMILES for 2-[8-chloro-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid is O=C(O)Cc1cc(Cl)c2c(c1)CCC(C(F)(F)F)N2.
What is the InChIKey of 2-[8-chloro-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid?
The InChIKey is QCFOHJJGMFEJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO2/c13-8-4-6(5-10(18)19)3-7-1-2-9(12(14,15)16)17-11(7)8/h3-4,9,17H,1-2,5H2,(H,18,19).
What are the key properties of 2-[8-chloro-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid?
2-[8-chloro-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid has a molecular weight of 293.67 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid is sourced from PubChem (CID 18959576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).