7-[2-(2-chloro-6-fluorophenyl)ethyl]-1,2,3,4-tetrahydroquinoline-3-carboxylic acid

C18H17ClFNO2 — CID 174826354

IUPAC7-[2-(2-chloro-6-fluorophenyl)ethyl]-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
SMILESO=C(O)C1CNc2cc(CCc3c(F)cccc3Cl)ccc2C1
InChIInChI=1S/C18H17ClFNO2/c19-15-2-1-3-16(20)14(15)7-5-11-4-6-12-9-13(18(22)23)10-21-17(12)8-11/h1-4,6,8,13,21H,5,7,9-10H2,(H,22,23)
InChIKeyOCCSRWSRGPCKIU-UHFFFAOYSA-N
MW333.79 g/mol
LogP3.93
Rot. Bonds4

About 7-[2-(2-chloro-6-fluorophenyl)ethyl]-1,2,3,4-tetrahydroquinoline-3-carboxylic acid

7-[2-(2-chloro-6-fluorophenyl)ethyl]-1,2,3,4-tetrahydroquinoline-3-carboxylic acid (PubChem CID 174826354) has the molecular formula C18H17ClFNO2 and a molecular weight of 333.79 g/mol. Its IUPAC name is 7-[2-(2-chloro-6-fluorophenyl)ethyl]-1,2,3,4-tetrahydroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[2-(2-chloro-6-fluorophenyl)ethyl]-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
PubChem CID174826354
Molecular FormulaC18H17ClFNO2
Molecular Weight333.79 g/mol
Exact Mass333.09
IUPAC Name7-[2-(2-chloro-6-fluorophenyl)ethyl]-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
SMILESO=C(O)C1CNc2cc(CCc3c(F)cccc3Cl)ccc2C1
InChIInChI=1S/C18H17ClFNO2/c19-15-2-1-3-16(20)14(15)7-5-11-4-6-12-9-13(18(22)23)10-21-17(12)8-11/h1-4,6,8,13,21H,5,7,9-10H2,(H,22,23)
InChIKeyOCCSRWSRGPCKIU-UHFFFAOYSA-N
XLogP3.93
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 7-[2-(2-chloro-6-fluorophenyl)ethyl]-1,2,3,4-tetrahydroquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-8-fluoro-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
CID 96622835
7-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
CID 83753051
(3S)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
CID 34181194
ethyl 7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 118348712
6-hydroxy-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
CID 54367728
4-[4-[2-(2-chloro-6-fluorophenyl)ethyl]phenyl]phenol
CID 22616276
3-[2-(2-chloro-6-fluorophenyl)ethyl]azetidine
CID 130901330
ethyl 7-[2-(2-chloro-6-fluorophenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3-carboxylate
CID 118343235
5-(2-chloro-6-fluorophenyl)-3-hydroxypentanoic acid
CID 82086344
9-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid
CID 82395177
4-(2-chloro-6-fluorophenyl)-3-cyclopropylbutanoic acid
CID 82089060
(3S,4S)-1-[2-(2-chloro-6-fluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120766

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-chloro-6-fluorophenyl)ethyl]-1,2,3,4-tetrahydroquinoline-3-carboxylic acid?
The IUPAC name of 7-[2-(2-chloro-6-fluorophenyl)ethyl]-1,2,3,4-tetrahydroquinoline-3-carboxylic acid (CID 174826354) is 7-[2-(2-chloro-6-fluorophenyl)ethyl]-1,2,3,4-tetrahydroquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[2-(2-chloro-6-fluorophenyl)ethyl]-1,2,3,4-tetrahydroquinoline-3-carboxylic acid?
The canonical SMILES for 7-[2-(2-chloro-6-fluorophenyl)ethyl]-1,2,3,4-tetrahydroquinoline-3-carboxylic acid is O=C(O)C1CNc2cc(CCc3c(F)cccc3Cl)ccc2C1.
What is the InChIKey of 7-[2-(2-chloro-6-fluorophenyl)ethyl]-1,2,3,4-tetrahydroquinoline-3-carboxylic acid?
The InChIKey is OCCSRWSRGPCKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO2/c19-15-2-1-3-16(20)14(15)7-5-11-4-6-12-9-13(18(22)23)10-21-17(12)8-11/h1-4,6,8,13,21H,5,7,9-10H2,(H,22,23).
What are the key properties of 7-[2-(2-chloro-6-fluorophenyl)ethyl]-1,2,3,4-tetrahydroquinoline-3-carboxylic acid?
7-[2-(2-chloro-6-fluorophenyl)ethyl]-1,2,3,4-tetrahydroquinoline-3-carboxylic acid has a molecular weight of 333.79 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-chloro-6-fluorophenyl)ethyl]-1,2,3,4-tetrahydroquinoline-3-carboxylic acid is sourced from PubChem (CID 174826354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).