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

C24H20BrF4NOS — CID 70943011

IUPAC1-(4-bromo-3-fluorophenyl)sulfinyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline
SMILESCC1(C)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N(S(=O)c2ccc(Br)c(F)c2)C1
InChIInChI=1S/C24H20BrF4NOS/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)32(31)19-8-9-20(25)21(26)12-19/h3-12H,13-14H2,1-2H3
InChIKeyOBEJLNADLYMAHD-UHFFFAOYSA-N
MW526.39 g/mol
LogP7.39
Rot. Bonds3

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

1-(4-bromo-3-fluorophenyl)sulfinyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline (PubChem CID 70943011) has the molecular formula C24H20BrF4NOS and a molecular weight of 526.39 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)sulfinyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)sulfinyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline
PubChem CID70943011
Molecular FormulaC24H20BrF4NOS
Molecular Weight526.39 g/mol
Exact Mass525.04
IUPAC Name1-(4-bromo-3-fluorophenyl)sulfinyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline
SMILESCC1(C)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N(S(=O)c2ccc(Br)c(F)c2)C1
InChIInChI=1S/C24H20BrF4NOS/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)32(31)19-8-9-20(25)21(26)12-19/h3-12H,13-14H2,1-2H3
InChIKeyOBEJLNADLYMAHD-UHFFFAOYSA-N
XLogP7.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.39
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(4-bromo-3-fluorophenyl)sulfinyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)sulfinyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)sulfinyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline (CID 70943011) is 1-(4-bromo-3-fluorophenyl)sulfinyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)sulfinyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)sulfinyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline is CC1(C)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N(S(=O)c2ccc(Br)c(F)c2)C1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)sulfinyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline?
The InChIKey is OBEJLNADLYMAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrF4NOS/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)32(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)sulfinyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline?
1-(4-bromo-3-fluorophenyl)sulfinyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline has a molecular weight of 526.39 g/mol, XLogP of 7.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)sulfinyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline is sourced from PubChem (CID 70943011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).