(2S)-2-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid

C18H17ClFNO2 — CID 124559702

IUPAC(2S)-2-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid
SMILESCC1(C)C[C@@H](c2ccc(F)c(Cl)c2)Nc2ccc(C(=O)O)cc21
InChIInChI=1S/C18H17ClFNO2/c1-18(2)9-16(10-3-5-14(20)13(19)8-10)21-15-6-4-11(17(22)23)7-12(15)18/h3-8,16,21H,9H2,1-2H3,(H,22,23)/t16-/m0/s1
InChIKeyMCYNICKTSTXAFH-INIZCTEOSA-N
MW333.79 g/mol
LogP5.01
Rot. Bonds2

About (2S)-2-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid

(2S)-2-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid (PubChem CID 124559702) has the molecular formula C18H17ClFNO2 and a molecular weight of 333.79 g/mol. Its IUPAC name is (2S)-2-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid
PubChem CID124559702
Molecular FormulaC18H17ClFNO2
Molecular Weight333.79 g/mol
Exact Mass333.09
IUPAC Name(2S)-2-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid
SMILESCC1(C)C[C@@H](c2ccc(F)c(Cl)c2)Nc2ccc(C(=O)O)cc21
InChIInChI=1S/C18H17ClFNO2/c1-18(2)9-16(10-3-5-14(20)13(19)8-10)21-15-6-4-11(17(22)23)7-12(15)18/h3-8,16,21H,9H2,1-2H3,(H,22,23)/t16-/m0/s1
InChIKeyMCYNICKTSTXAFH-INIZCTEOSA-N
XLogP5.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.79
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid?
The IUPAC name of (2S)-2-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid (CID 124559702) is (2S)-2-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid.
What is the SMILES notation for (2S)-2-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid?
The canonical SMILES for (2S)-2-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid is CC1(C)C[C@@H](c2ccc(F)c(Cl)c2)Nc2ccc(C(=O)O)cc21.
What is the InChIKey of (2S)-2-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid?
The InChIKey is MCYNICKTSTXAFH-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17ClFNO2/c1-18(2)9-16(10-3-5-14(20)13(19)8-10)21-15-6-4-11(17(22)23)7-12(15)18/h3-8,16,21H,9H2,1-2H3,(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-2-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid?
(2S)-2-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid has a molecular weight of 333.79 g/mol, XLogP of 5.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid is sourced from PubChem (CID 124559702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).