6-(3-bromo-2-chloro-5-fluorophenyl)-1,2,2-trimethylquinoline

C18H16BrClFN — CID 21467278

IUPAC6-(3-bromo-2-chloro-5-fluorophenyl)-1,2,2-trimethylquinoline
SMILESCN1c2ccc(-c3cc(F)cc(Br)c3Cl)cc2C=CC1(C)C
InChIInChI=1S/C18H16BrClFN/c1-18(2)7-6-12-8-11(4-5-16(12)22(18)3)14-9-13(21)10-15(19)17(14)20/h4-10H,1-3H3
InChIKeyRNWKOCONYKTFQY-UHFFFAOYSA-N
MW380.69 g/mol
LogP6.15
Rot. Bonds1

About 6-(3-bromo-2-chloro-5-fluorophenyl)-1,2,2-trimethylquinoline

6-(3-bromo-2-chloro-5-fluorophenyl)-1,2,2-trimethylquinoline (PubChem CID 21467278) 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)-1,2,2-trimethylquinoline.

Molecular Properties

Compound Name6-(3-bromo-2-chloro-5-fluorophenyl)-1,2,2-trimethylquinoline
PubChem CID21467278
Molecular FormulaC18H16BrClFN
Molecular Weight380.69 g/mol
Exact Mass379.01
IUPAC Name6-(3-bromo-2-chloro-5-fluorophenyl)-1,2,2-trimethylquinoline
SMILESCN1c2ccc(-c3cc(F)cc(Br)c3Cl)cc2C=CC1(C)C
InChIInChI=1S/C18H16BrClFN/c1-18(2)7-6-12-8-11(4-5-16(12)22(18)3)14-9-13(21)10-15(19)17(14)20/h4-10H,1-3H3
InChIKeyRNWKOCONYKTFQY-UHFFFAOYSA-N
XLogP6.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.69
LogP ≤ 56.15
H-Bond Donors ≤ 50
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)-1,2,2-trimethylquinoline?
The IUPAC name of 6-(3-bromo-2-chloro-5-fluorophenyl)-1,2,2-trimethylquinoline (CID 21467278) is 6-(3-bromo-2-chloro-5-fluorophenyl)-1,2,2-trimethylquinoline.
What is the SMILES notation for 6-(3-bromo-2-chloro-5-fluorophenyl)-1,2,2-trimethylquinoline?
The canonical SMILES for 6-(3-bromo-2-chloro-5-fluorophenyl)-1,2,2-trimethylquinoline is CN1c2ccc(-c3cc(F)cc(Br)c3Cl)cc2C=CC1(C)C.
What is the InChIKey of 6-(3-bromo-2-chloro-5-fluorophenyl)-1,2,2-trimethylquinoline?
The InChIKey is RNWKOCONYKTFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClFN/c1-18(2)7-6-12-8-11(4-5-16(12)22(18)3)14-9-13(21)10-15(19)17(14)20/h4-10H,1-3H3.
What are the key properties of 6-(3-bromo-2-chloro-5-fluorophenyl)-1,2,2-trimethylquinoline?
6-(3-bromo-2-chloro-5-fluorophenyl)-1,2,2-trimethylquinoline has a molecular weight of 380.69 g/mol, XLogP of 6.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-2-chloro-5-fluorophenyl)-1,2,2-trimethylquinoline is sourced from PubChem (CID 21467278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).