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

C17H15ClFNO2 — CID 22745082

IUPAC6-chloro-8-fluoro-4-(3-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESCc1cccc(C2CC(C(=O)O)Nc3c(F)cc(Cl)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(18)7-14(16)19/h2-7,12,15,20H,8H2,1H3,(H,21,22)
InChIKeyIBHHWEJCURVJPA-UHFFFAOYSA-N
MW319.76 g/mol
LogP4.19
Rot. Bonds2

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

6-chloro-8-fluoro-4-(3-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (PubChem CID 22745082) has the molecular formula C17H15ClFNO2 and a molecular weight of 319.76 g/mol. Its IUPAC name is 6-chloro-8-fluoro-4-(3-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-8-fluoro-4-(3-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
PubChem CID22745082
Molecular FormulaC17H15ClFNO2
Molecular Weight319.76 g/mol
Exact Mass319.08
IUPAC Name6-chloro-8-fluoro-4-(3-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESCc1cccc(C2CC(C(=O)O)Nc3c(F)cc(Cl)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(18)7-14(16)19/h2-7,12,15,20H,8H2,1H3,(H,21,22)
InChIKeyIBHHWEJCURVJPA-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 6-chloro-8-fluoro-4-(3-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The IUPAC name of 6-chloro-8-fluoro-4-(3-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (CID 22745082) is 6-chloro-8-fluoro-4-(3-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.
What is the SMILES notation for 6-chloro-8-fluoro-4-(3-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The canonical SMILES for 6-chloro-8-fluoro-4-(3-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is Cc1cccc(C2CC(C(=O)O)Nc3c(F)cc(Cl)cc32)c1.
What is the InChIKey of 6-chloro-8-fluoro-4-(3-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The InChIKey is IBHHWEJCURVJPA-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(18)7-14(16)19/h2-7,12,15,20H,8H2,1H3,(H,21,22).
What are the key properties of 6-chloro-8-fluoro-4-(3-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
6-chloro-8-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 6-chloro-8-fluoro-4-(3-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is sourced from PubChem (CID 22745082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).