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

C18H17BrFNO2 — CID 67464672

IUPAC2-(3-bromo-4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
SMILESCC1(C)Cc2cc(C(=O)O)ccc2NC1c1ccc(F)c(Br)c1
InChIInChI=1S/C18H17BrFNO2/c1-18(2)9-12-7-11(17(22)23)4-6-15(12)21-16(18)10-3-5-14(20)13(19)8-10/h3-8,16,21H,9H2,1-2H3,(H,22,23)
InChIKeyRJQOEVIZRHKRPF-UHFFFAOYSA-N
MW378.24 g/mol
LogP5.02
Rot. Bonds2

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

2-(3-bromo-4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid (PubChem CID 67464672) has the molecular formula C18H17BrFNO2 and a molecular weight of 378.24 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
PubChem CID67464672
Molecular FormulaC18H17BrFNO2
Molecular Weight378.24 g/mol
Exact Mass377.04
IUPAC Name2-(3-bromo-4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
SMILESCC1(C)Cc2cc(C(=O)O)ccc2NC1c1ccc(F)c(Br)c1
InChIInChI=1S/C18H17BrFNO2/c1-18(2)9-12-7-11(17(22)23)4-6-15(12)21-16(18)10-3-5-14(20)13(19)8-10/h3-8,16,21H,9H2,1-2H3,(H,22,23)
InChIKeyRJQOEVIZRHKRPF-UHFFFAOYSA-N
XLogP5.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.24
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid (CID 67464672) is 2-(3-bromo-4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid is CC1(C)Cc2cc(C(=O)O)ccc2NC1c1ccc(F)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid?
The InChIKey is RJQOEVIZRHKRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFNO2/c1-18(2)9-12-7-11(17(22)23)4-6-15(12)21-16(18)10-3-5-14(20)13(19)8-10/h3-8,16,21H,9H2,1-2H3,(H,22,23).
What are the key properties of 2-(3-bromo-4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid?
2-(3-bromo-4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid has a molecular weight of 378.24 g/mol, XLogP of 5.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid is sourced from PubChem (CID 67464672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).