2-[2-fluoro-4-(3-methylsulfonylphenoxy)phenyl]-3-methyl-5-(trifluoromethyl)quinoxaline

C23H16F4N2O3S — CID 46201785

IUPAC2-[2-fluoro-4-(3-methylsulfonylphenoxy)phenyl]-3-methyl-5-(trifluoromethyl)quinoxaline
SMILESCc1nc2c(C(F)(F)F)cccc2nc1-c1ccc(Oc2cccc(S(C)(=O)=O)c2)cc1F
InChIInChI=1S/C23H16F4N2O3S/c1-13-21(29-20-8-4-7-18(22(20)28-13)23(25,26)27)17-10-9-15(12-19(17)24)32-14-5-3-6-16(11-14)33(2,30)31/h3-12H,1-2H3
InChIKeyUJJMJCMQCJBWPF-UHFFFAOYSA-N
MW476.45 g/mol
LogP5.96
Rot. Bonds4

About 2-[2-fluoro-4-(3-methylsulfonylphenoxy)phenyl]-3-methyl-5-(trifluoromethyl)quinoxaline

2-[2-fluoro-4-(3-methylsulfonylphenoxy)phenyl]-3-methyl-5-(trifluoromethyl)quinoxaline (PubChem CID 46201785) has the molecular formula C23H16F4N2O3S and a molecular weight of 476.45 g/mol. Its IUPAC name is 2-[2-fluoro-4-(3-methylsulfonylphenoxy)phenyl]-3-methyl-5-(trifluoromethyl)quinoxaline.

Molecular Properties

Compound Name2-[2-fluoro-4-(3-methylsulfonylphenoxy)phenyl]-3-methyl-5-(trifluoromethyl)quinoxaline
PubChem CID46201785
Molecular FormulaC23H16F4N2O3S
Molecular Weight476.45 g/mol
Exact Mass476.08
IUPAC Name2-[2-fluoro-4-(3-methylsulfonylphenoxy)phenyl]-3-methyl-5-(trifluoromethyl)quinoxaline
SMILESCc1nc2c(C(F)(F)F)cccc2nc1-c1ccc(Oc2cccc(S(C)(=O)=O)c2)cc1F
InChIInChI=1S/C23H16F4N2O3S/c1-13-21(29-20-8-4-7-18(22(20)28-13)23(25,26)27)17-10-9-15(12-19(17)24)32-14-5-3-6-16(11-14)33(2,30)31/h3-12H,1-2H3
InChIKeyUJJMJCMQCJBWPF-UHFFFAOYSA-N
XLogP5.96
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.45
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(3-methylsulfonylphenoxy)phenyl]-3-methyl-5-(trifluoromethyl)quinoxaline?
The IUPAC name of 2-[2-fluoro-4-(3-methylsulfonylphenoxy)phenyl]-3-methyl-5-(trifluoromethyl)quinoxaline (CID 46201785) is 2-[2-fluoro-4-(3-methylsulfonylphenoxy)phenyl]-3-methyl-5-(trifluoromethyl)quinoxaline.
What is the SMILES notation for 2-[2-fluoro-4-(3-methylsulfonylphenoxy)phenyl]-3-methyl-5-(trifluoromethyl)quinoxaline?
The canonical SMILES for 2-[2-fluoro-4-(3-methylsulfonylphenoxy)phenyl]-3-methyl-5-(trifluoromethyl)quinoxaline is Cc1nc2c(C(F)(F)F)cccc2nc1-c1ccc(Oc2cccc(S(C)(=O)=O)c2)cc1F.
What is the InChIKey of 2-[2-fluoro-4-(3-methylsulfonylphenoxy)phenyl]-3-methyl-5-(trifluoromethyl)quinoxaline?
The InChIKey is UJJMJCMQCJBWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N2O3S/c1-13-21(29-20-8-4-7-18(22(20)28-13)23(25,26)27)17-10-9-15(12-19(17)24)32-14-5-3-6-16(11-14)33(2,30)31/h3-12H,1-2H3.
What are the key properties of 2-[2-fluoro-4-(3-methylsulfonylphenoxy)phenyl]-3-methyl-5-(trifluoromethyl)quinoxaline?
2-[2-fluoro-4-(3-methylsulfonylphenoxy)phenyl]-3-methyl-5-(trifluoromethyl)quinoxaline has a molecular weight of 476.45 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(3-methylsulfonylphenoxy)phenyl]-3-methyl-5-(trifluoromethyl)quinoxaline is sourced from PubChem (CID 46201785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).