1-(4-bromo-3-fluorophenyl)sulfanyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline

C24H20BrF4NS — CID 143907419

IUPAC1-(4-bromo-3-fluorophenyl)sulfanyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline
SMILESCC1(C)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N(Sc2ccc(Br)c(F)c2)C1
InChIInChI=1S/C24H20BrF4NS/c1-23(2)13-17-11-16(15-3-6-18(7-4-15)24(27,28)29)5-10-22(17)30(14-23)31-19-8-9-20(25)21(26)12-19/h3-12H,13-14H2,1-2H3
InChIKeyJSJQCABSKFZBIC-UHFFFAOYSA-N
MW510.39 g/mol
LogP8.37
Rot. Bonds3

About 1-(4-bromo-3-fluorophenyl)sulfanyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline

1-(4-bromo-3-fluorophenyl)sulfanyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline (PubChem CID 143907419) has the molecular formula C24H20BrF4NS and a molecular weight of 510.39 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)sulfanyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)sulfanyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline
PubChem CID143907419
Molecular FormulaC24H20BrF4NS
Molecular Weight510.39 g/mol
Exact Mass509.04
IUPAC Name1-(4-bromo-3-fluorophenyl)sulfanyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline
SMILESCC1(C)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N(Sc2ccc(Br)c(F)c2)C1
InChIInChI=1S/C24H20BrF4NS/c1-23(2)13-17-11-16(15-3-6-18(7-4-15)24(27,28)29)5-10-22(17)30(14-23)31-19-8-9-20(25)21(26)12-19/h3-12H,13-14H2,1-2H3
InChIKeyJSJQCABSKFZBIC-UHFFFAOYSA-N
XLogP8.37
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.39
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)sulfanyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)sulfanyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline (CID 143907419) is 1-(4-bromo-3-fluorophenyl)sulfanyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)sulfanyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)sulfanyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline is CC1(C)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N(Sc2ccc(Br)c(F)c2)C1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)sulfanyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline?
The InChIKey is JSJQCABSKFZBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrF4NS/c1-23(2)13-17-11-16(15-3-6-18(7-4-15)24(27,28)29)5-10-22(17)30(14-23)31-19-8-9-20(25)21(26)12-19/h3-12H,13-14H2,1-2H3.
What are the key properties of 1-(4-bromo-3-fluorophenyl)sulfanyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline?
1-(4-bromo-3-fluorophenyl)sulfanyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline has a molecular weight of 510.39 g/mol, XLogP of 8.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)sulfanyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline is sourced from PubChem (CID 143907419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).