1-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]ethanamine

C18H15F3N2O2S — CID 67511539

IUPAC1-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]ethanamine
SMILESCC(N)c1nc2ccc(F)cc2c(S(C)(=O)=O)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C18H15F3N2O2S/c1-9(22)17-16(10-5-12(20)7-13(21)6-10)18(26(2,24)25)14-8-11(19)3-4-15(14)23-17/h3-9H,22H2,1-2H3
InChIKeyNAMVOABDNXJFNA-UHFFFAOYSA-N
MW380.39 g/mol
LogP3.74
Rot. Bonds3

About 1-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]ethanamine

1-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]ethanamine (PubChem CID 67511539) has the molecular formula C18H15F3N2O2S and a molecular weight of 380.39 g/mol. Its IUPAC name is 1-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]ethanamine.

Molecular Properties

Compound Name1-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]ethanamine
PubChem CID67511539
Molecular FormulaC18H15F3N2O2S
Molecular Weight380.39 g/mol
Exact Mass380.08
IUPAC Name1-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]ethanamine
SMILESCC(N)c1nc2ccc(F)cc2c(S(C)(=O)=O)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C18H15F3N2O2S/c1-9(22)17-16(10-5-12(20)7-13(21)6-10)18(26(2,24)25)14-8-11(19)3-4-15(14)23-17/h3-9H,22H2,1-2H3
InChIKeyNAMVOABDNXJFNA-UHFFFAOYSA-N
XLogP3.74
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]ethanamine?
The IUPAC name of 1-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]ethanamine (CID 67511539) is 1-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]ethanamine.
What is the SMILES notation for 1-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]ethanamine?
The canonical SMILES for 1-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]ethanamine is CC(N)c1nc2ccc(F)cc2c(S(C)(=O)=O)c1-c1cc(F)cc(F)c1.
What is the InChIKey of 1-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]ethanamine?
The InChIKey is NAMVOABDNXJFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O2S/c1-9(22)17-16(10-5-12(20)7-13(21)6-10)18(26(2,24)25)14-8-11(19)3-4-15(14)23-17/h3-9H,22H2,1-2H3.
What are the key properties of 1-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]ethanamine?
1-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]ethanamine has a molecular weight of 380.39 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]ethanamine is sourced from PubChem (CID 67511539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).