[4-chloro-3-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl] trifluoromethanesulfonate

C18H10ClF6NO3S — CID 87609515

IUPAC[4-chloro-3-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl] trifluoromethanesulfonate
SMILESCc1cc(-c2cc(OS(=O)(=O)C(F)(F)F)ccc2Cl)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C18H10ClF6NO3S/c1-9-7-12(11-3-2-4-14(16(11)26-9)17(20,21)22)13-8-10(5-6-15(13)19)29-30(27,28)18(23,24)25/h2-8H,1H3
InChIKeyDUWVGAJFWNJKMI-UHFFFAOYSA-N
MW469.79 g/mol
LogP6.11
Rot. Bonds3

About [4-chloro-3-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl] trifluoromethanesulfonate

[4-chloro-3-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl] trifluoromethanesulfonate (PubChem CID 87609515) has the molecular formula C18H10ClF6NO3S and a molecular weight of 469.79 g/mol. Its IUPAC name is [4-chloro-3-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-chloro-3-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl] trifluoromethanesulfonate
PubChem CID87609515
Molecular FormulaC18H10ClF6NO3S
Molecular Weight469.79 g/mol
Exact Mass469.00
IUPAC Name[4-chloro-3-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl] trifluoromethanesulfonate
SMILESCc1cc(-c2cc(OS(=O)(=O)C(F)(F)F)ccc2Cl)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C18H10ClF6NO3S/c1-9-7-12(11-3-2-4-14(16(11)26-9)17(20,21)22)13-8-10(5-6-15(13)19)29-30(27,28)18(23,24)25/h2-8H,1H3
InChIKeyDUWVGAJFWNJKMI-UHFFFAOYSA-N
XLogP6.11
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.79
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [4-chloro-3-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl] trifluoromethanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

8-chloro-4-(2-chloro-5-methoxyphenyl)-2-methylquinoline
CID 68877483
3-[3-[4-chloro-3-[2-methyl-8-(trifluoromethyl)quinazolin-4-yl]phenoxy]phenyl]sulfonylpropan-1-ol
CID 25261001
[3-[2-methyl-4-(trifluoromethyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate
CID 86650923
4-chloro-3-(8-chloro-2-methylquinolin-4-yl)phenol
CID 68879203
2-(2-chlorophenyl)-8-(trifluoromethyl)quinoline-4-carboxylic acid
CID 3991118
2,4-dimethyl-8-(trifluoromethyl)quinoline;ethane
CID 142222859
(4,5-dichloroacridin-9-yl) trifluoromethanesulfonate
CID 621772
[4-fluoro-3-(8-methoxyquinolin-4-yl)phenyl] trifluoromethanesulfonate
CID 87610751
[3-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl] trifluoromethanesulfonate
CID 46203862
2-(4-methoxy-2-methylphenyl)-8-(trifluoromethyl)quinoline-4-carboxylic acid
CID 4041653
2-(2,5-dimethoxyphenyl)-8-(trifluoromethyl)quinoline-4-carboxylic acid
CID 3469599
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-chloro-3-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl] trifluoromethanesulfonate (CID 87609515) is [4-chloro-3-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-chloro-3-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-chloro-3-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl] trifluoromethanesulfonate is Cc1cc(-c2cc(OS(=O)(=O)C(F)(F)F)ccc2Cl)c2cccc(C(F)(F)F)c2n1.
What is the InChIKey of [4-chloro-3-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is DUWVGAJFWNJKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF6NO3S/c1-9-7-12(11-3-2-4-14(16(11)26-9)17(20,21)22)13-8-10(5-6-15(13)19)29-30(27,28)18(23,24)25/h2-8H,1H3.
What are the key properties of [4-chloro-3-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl] trifluoromethanesulfonate?
[4-chloro-3-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 469.79 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87609515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).