8-chloro-6-fluoro-4-(3-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

C17H15ClFNO2 — CID 22745081

IUPAC8-chloro-6-fluoro-4-(3-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESCc1cccc(C2CC(C(=O)O)Nc3c(Cl)cc(F)cc32)c1
InChIInChI=1S/C17H15ClFNO2/c1-9-3-2-4-10(5-9)12-8-15(17(21)22)20-16-13(12)6-11(19)7-14(16)18/h2-7,12,15,20H,8H2,1H3,(H,21,22)
InChIKeyRRRLEJIGGAGLKE-UHFFFAOYSA-N
MW319.76 g/mol
LogP4.19
Rot. Bonds2

About 8-chloro-6-fluoro-4-(3-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

8-chloro-6-fluoro-4-(3-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (PubChem CID 22745081) has the molecular formula C17H15ClFNO2 and a molecular weight of 319.76 g/mol. Its IUPAC name is 8-chloro-6-fluoro-4-(3-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name8-chloro-6-fluoro-4-(3-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
PubChem CID22745081
Molecular FormulaC17H15ClFNO2
Molecular Weight319.76 g/mol
Exact Mass319.08
IUPAC Name8-chloro-6-fluoro-4-(3-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESCc1cccc(C2CC(C(=O)O)Nc3c(Cl)cc(F)cc32)c1
InChIInChI=1S/C17H15ClFNO2/c1-9-3-2-4-10(5-9)12-8-15(17(21)22)20-16-13(12)6-11(19)7-14(16)18/h2-7,12,15,20H,8H2,1H3,(H,21,22)
InChIKeyRRRLEJIGGAGLKE-UHFFFAOYSA-N
XLogP4.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.76
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-fluoro-4-(3-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The IUPAC name of 8-chloro-6-fluoro-4-(3-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (CID 22745081) is 8-chloro-6-fluoro-4-(3-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.
What is the SMILES notation for 8-chloro-6-fluoro-4-(3-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The canonical SMILES for 8-chloro-6-fluoro-4-(3-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is Cc1cccc(C2CC(C(=O)O)Nc3c(Cl)cc(F)cc32)c1.
What is the InChIKey of 8-chloro-6-fluoro-4-(3-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The InChIKey is RRRLEJIGGAGLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO2/c1-9-3-2-4-10(5-9)12-8-15(17(21)22)20-16-13(12)6-11(19)7-14(16)18/h2-7,12,15,20H,8H2,1H3,(H,21,22).
What are the key properties of 8-chloro-6-fluoro-4-(3-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
8-chloro-6-fluoro-4-(3-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid has a molecular weight of 319.76 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-fluoro-4-(3-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is sourced from PubChem (CID 22745081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).