2-[8-chloro-1-methyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]acetic acid

C13H13ClF3NO2 — CID 18959614

IUPAC2-[8-chloro-1-methyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]acetic acid
SMILESCN1c2c(Cl)cc(CC(=O)O)cc2CCC1C(F)(F)F
InChIInChI=1S/C13H13ClF3NO2/c1-18-10(13(15,16)17)3-2-8-4-7(6-11(19)20)5-9(14)12(8)18/h4-5,10H,2-3,6H2,1H3,(H,19,20)
InChIKeyFOLYJESMHQZRQU-UHFFFAOYSA-N
MW307.70 g/mol
LogP3.28
Rot. Bonds2

About 2-[8-chloro-1-methyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]acetic acid

2-[8-chloro-1-methyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]acetic acid (PubChem CID 18959614) has the molecular formula C13H13ClF3NO2 and a molecular weight of 307.70 g/mol. Its IUPAC name is 2-[8-chloro-1-methyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[8-chloro-1-methyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]acetic acid
PubChem CID18959614
Molecular FormulaC13H13ClF3NO2
Molecular Weight307.70 g/mol
Exact Mass307.06
IUPAC Name2-[8-chloro-1-methyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]acetic acid
SMILESCN1c2c(Cl)cc(CC(=O)O)cc2CCC1C(F)(F)F
InChIInChI=1S/C13H13ClF3NO2/c1-18-10(13(15,16)17)3-2-8-4-7(6-11(19)20)5-9(14)12(8)18/h4-5,10H,2-3,6H2,1H3,(H,19,20)
InChIKeyFOLYJESMHQZRQU-UHFFFAOYSA-N
XLogP3.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-1-methyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]acetic acid?
The IUPAC name of 2-[8-chloro-1-methyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]acetic acid (CID 18959614) is 2-[8-chloro-1-methyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]acetic acid.
What is the SMILES notation for 2-[8-chloro-1-methyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]acetic acid?
The canonical SMILES for 2-[8-chloro-1-methyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]acetic acid is CN1c2c(Cl)cc(CC(=O)O)cc2CCC1C(F)(F)F.
What is the InChIKey of 2-[8-chloro-1-methyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]acetic acid?
The InChIKey is FOLYJESMHQZRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO2/c1-18-10(13(15,16)17)3-2-8-4-7(6-11(19)20)5-9(14)12(8)18/h4-5,10H,2-3,6H2,1H3,(H,19,20).
What are the key properties of 2-[8-chloro-1-methyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]acetic acid?
2-[8-chloro-1-methyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]acetic acid has a molecular weight of 307.70 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-1-methyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]acetic acid is sourced from PubChem (CID 18959614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).