1-(2-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;1-(4-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone

C44H30Cl2F14N2O2 — CID 162021325

IUPAC1-(2-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;1-(4-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1CC(=O)c1ccc2nc(Cl)ccc2c1.Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1CC(=O)c1ccc2nccc(Cl)c2c1
InChIInChI=1S/2C22H15ClF7NO/c1-11-7-15(20(24,21(25,26)27)22(28,29)30)8-12(2)16(11)10-18(32)14-3-5-17-13(9-14)4-6-19(23)31-17;1-11-7-14(20(24,21(25,26)27)22(28,29)30)8-12(2)15(11)10-19(32)13-3-4-18-16(9-13)17(23)5-6-31-18/h2*3-9H,10H2,1-2H3
InChIKeyYUUBWQGXMBVEJW-UHFFFAOYSA-N
MW955.61 g/mol
LogP14.44
Rot. Bonds8

About 1-(2-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;1-(4-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone

1-(2-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;1-(4-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone (PubChem CID 162021325) has the molecular formula C44H30Cl2F14N2O2 and a molecular weight of 955.61 g/mol. Its IUPAC name is 1-(2-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;1-(4-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone.

Molecular Properties

Compound Name1-(2-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;1-(4-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone
PubChem CID162021325
Molecular FormulaC44H30Cl2F14N2O2
Molecular Weight955.61 g/mol
Exact Mass954.15
IUPAC Name1-(2-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;1-(4-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1CC(=O)c1ccc2nc(Cl)ccc2c1.Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1CC(=O)c1ccc2nccc(Cl)c2c1
InChIInChI=1S/2C22H15ClF7NO/c1-11-7-15(20(24,21(25,26)27)22(28,29)30)8-12(2)16(11)10-18(32)14-3-5-17-13(9-14)4-6-19(23)31-17;1-11-7-14(20(24,21(25,26)27)22(28,29)30)8-12(2)15(11)10-19(32)13-3-4-18-16(9-13)17(23)5-6-31-18/h2*3-9H,10H2,1-2H3
InChIKeyYUUBWQGXMBVEJW-UHFFFAOYSA-N
XLogP14.44
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.61
LogP ≤ 514.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-(2-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;1-(4-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone 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-(2-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;1-(4-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone?
The IUPAC name of 1-(2-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;1-(4-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone (CID 162021325) is 1-(2-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;1-(4-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone.
What is the SMILES notation for 1-(2-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;1-(4-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone?
The canonical SMILES for 1-(2-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;1-(4-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1CC(=O)c1ccc2nc(Cl)ccc2c1.Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1CC(=O)c1ccc2nccc(Cl)c2c1.
What is the InChIKey of 1-(2-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;1-(4-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone?
The InChIKey is YUUBWQGXMBVEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H15ClF7NO/c1-11-7-15(20(24,21(25,26)27)22(28,29)30)8-12(2)16(11)10-18(32)14-3-5-17-13(9-14)4-6-19(23)31-17;1-11-7-14(20(24,21(25,26)27)22(28,29)30)8-12(2)15(11)10-19(32)13-3-4-18-16(9-13)17(23)5-6-31-18/h2*3-9H,10H2,1-2H3.
What are the key properties of 1-(2-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;1-(4-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone?
1-(2-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;1-(4-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone has a molecular weight of 955.61 g/mol, XLogP of 14.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;1-(4-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone is sourced from PubChem (CID 162021325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).