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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Related Compounds

4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfanyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 162586281
1-(4-bromo-3-fluorophenyl)sulfinyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline
CID 70943011
4-[1-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]prop-2-enylsulfonyl]-2-fluorobenzonitrile
CID 174612544
2-[3-ethyl-5-fluoro-1-[4-(trifluoromethyl)phenyl]sulfanyl-2H-indol-3-yl]-N,N-dimethylethanamine
CID 143399387
3-[2-chloro-4-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde
CID 174626981
4-bromo-3-fluorobenzenesulfonyl chloride;bis(1-(4-bromo-3-fluorophenyl)sulfonyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline);N,N-diethylethanamine;3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydro-1H-quinoline;2-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-2-iminoethanol;3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-4H-1,2-oxazol-5-one;methanamine
CID 158168563
4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfinyl]-2-ethoxy-N'-hydroxybenzenecarboximidamide
CID 162557953
[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]-hydroxy-[3-methyl-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]sulfanium
CID 143907436
2-methyl-4-[4-(trifluoromethyl)phenyl]aniline
CID 23005194
2-bromo-6-fluoro-4-[4-(trifluoromethyl)phenyl]aniline
CID 68834288
3-[4,4-dimethyl-7-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinolin-2-yl]propan-1-ol
CID 162731161
2-(4-bromo-3-fluorophenyl)propan-2-amine;hydrochloride
CID 155821579

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).