6-(3-bromo-2-chloro-5-fluorophenyl)-2,2,4-trimethyl-1H-quinoline

C18H16BrClFN — CID 23433545

IUPAC6-(3-bromo-2-chloro-5-fluorophenyl)-2,2,4-trimethyl-1H-quinoline
SMILESCC1=CC(C)(C)Nc2ccc(-c3cc(F)cc(Br)c3Cl)cc21
InChIInChI=1S/C18H16BrClFN/c1-10-9-18(2,3)22-16-5-4-11(6-13(10)16)14-7-12(21)8-15(19)17(14)20/h4-9,22H,1-3H3
InChIKeyNFFKCPPNDQPWLV-UHFFFAOYSA-N
MW380.69 g/mol
LogP6.52
Rot. Bonds1

About 6-(3-bromo-2-chloro-5-fluorophenyl)-2,2,4-trimethyl-1H-quinoline

6-(3-bromo-2-chloro-5-fluorophenyl)-2,2,4-trimethyl-1H-quinoline (PubChem CID 23433545) has the molecular formula C18H16BrClFN and a molecular weight of 380.69 g/mol. Its IUPAC name is 6-(3-bromo-2-chloro-5-fluorophenyl)-2,2,4-trimethyl-1H-quinoline.

Molecular Properties

Compound Name6-(3-bromo-2-chloro-5-fluorophenyl)-2,2,4-trimethyl-1H-quinoline
PubChem CID23433545
Molecular FormulaC18H16BrClFN
Molecular Weight380.69 g/mol
Exact Mass379.01
IUPAC Name6-(3-bromo-2-chloro-5-fluorophenyl)-2,2,4-trimethyl-1H-quinoline
SMILESCC1=CC(C)(C)Nc2ccc(-c3cc(F)cc(Br)c3Cl)cc21
InChIInChI=1S/C18H16BrClFN/c1-10-9-18(2,3)22-16-5-4-11(6-13(10)16)14-7-12(21)8-15(19)17(14)20/h4-9,22H,1-3H3
InChIKeyNFFKCPPNDQPWLV-UHFFFAOYSA-N
XLogP6.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.69
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-2-chloro-5-fluorophenyl)-2,2,4-trimethyl-1H-quinoline?
The IUPAC name of 6-(3-bromo-2-chloro-5-fluorophenyl)-2,2,4-trimethyl-1H-quinoline (CID 23433545) is 6-(3-bromo-2-chloro-5-fluorophenyl)-2,2,4-trimethyl-1H-quinoline.
What is the SMILES notation for 6-(3-bromo-2-chloro-5-fluorophenyl)-2,2,4-trimethyl-1H-quinoline?
The canonical SMILES for 6-(3-bromo-2-chloro-5-fluorophenyl)-2,2,4-trimethyl-1H-quinoline is CC1=CC(C)(C)Nc2ccc(-c3cc(F)cc(Br)c3Cl)cc21.
What is the InChIKey of 6-(3-bromo-2-chloro-5-fluorophenyl)-2,2,4-trimethyl-1H-quinoline?
The InChIKey is NFFKCPPNDQPWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClFN/c1-10-9-18(2,3)22-16-5-4-11(6-13(10)16)14-7-12(21)8-15(19)17(14)20/h4-9,22H,1-3H3.
What are the key properties of 6-(3-bromo-2-chloro-5-fluorophenyl)-2,2,4-trimethyl-1H-quinoline?
6-(3-bromo-2-chloro-5-fluorophenyl)-2,2,4-trimethyl-1H-quinoline has a molecular weight of 380.69 g/mol, XLogP of 6.52, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-2-chloro-5-fluorophenyl)-2,2,4-trimethyl-1H-quinoline is sourced from PubChem (CID 23433545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).