1-(3-cyclohexa-1,5-dien-1-yl-6-fluoro-4-methylsulfonylquinolin-2-yl)ethanamine

C18H19FN2O2S — CID 91220601

IUPAC1-(3-cyclohexa-1,5-dien-1-yl-6-fluoro-4-methylsulfonylquinolin-2-yl)ethanamine
SMILESCC(N)c1nc2ccc(F)cc2c(S(C)(=O)=O)c1C1=CCCC=C1
InChIInChI=1S/C18H19FN2O2S/c1-11(20)17-16(12-6-4-3-5-7-12)18(24(2,22)23)14-10-13(19)8-9-15(14)21-17/h4,6-11H,3,5,20H2,1-2H3
InChIKeyGBJVDIJMNFMQQZ-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.53
Rot. Bonds3

About 1-(3-cyclohexa-1,5-dien-1-yl-6-fluoro-4-methylsulfonylquinolin-2-yl)ethanamine

1-(3-cyclohexa-1,5-dien-1-yl-6-fluoro-4-methylsulfonylquinolin-2-yl)ethanamine (PubChem CID 91220601) has the molecular formula C18H19FN2O2S and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-(3-cyclohexa-1,5-dien-1-yl-6-fluoro-4-methylsulfonylquinolin-2-yl)ethanamine.

Molecular Properties

Compound Name1-(3-cyclohexa-1,5-dien-1-yl-6-fluoro-4-methylsulfonylquinolin-2-yl)ethanamine
PubChem CID91220601
Molecular FormulaC18H19FN2O2S
Molecular Weight346.43 g/mol
Exact Mass346.12
IUPAC Name1-(3-cyclohexa-1,5-dien-1-yl-6-fluoro-4-methylsulfonylquinolin-2-yl)ethanamine
SMILESCC(N)c1nc2ccc(F)cc2c(S(C)(=O)=O)c1C1=CCCC=C1
InChIInChI=1S/C18H19FN2O2S/c1-11(20)17-16(12-6-4-3-5-7-12)18(24(2,22)23)14-10-13(19)8-9-15(14)21-17/h4,6-11H,3,5,20H2,1-2H3
InChIKeyGBJVDIJMNFMQQZ-UHFFFAOYSA-N
XLogP3.53
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexa-1,5-dien-1-yl-6-fluoro-4-methylsulfonylquinolin-2-yl)ethanamine?
The IUPAC name of 1-(3-cyclohexa-1,5-dien-1-yl-6-fluoro-4-methylsulfonylquinolin-2-yl)ethanamine (CID 91220601) is 1-(3-cyclohexa-1,5-dien-1-yl-6-fluoro-4-methylsulfonylquinolin-2-yl)ethanamine.
What is the SMILES notation for 1-(3-cyclohexa-1,5-dien-1-yl-6-fluoro-4-methylsulfonylquinolin-2-yl)ethanamine?
The canonical SMILES for 1-(3-cyclohexa-1,5-dien-1-yl-6-fluoro-4-methylsulfonylquinolin-2-yl)ethanamine is CC(N)c1nc2ccc(F)cc2c(S(C)(=O)=O)c1C1=CCCC=C1.
What is the InChIKey of 1-(3-cyclohexa-1,5-dien-1-yl-6-fluoro-4-methylsulfonylquinolin-2-yl)ethanamine?
The InChIKey is GBJVDIJMNFMQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2S/c1-11(20)17-16(12-6-4-3-5-7-12)18(24(2,22)23)14-10-13(19)8-9-15(14)21-17/h4,6-11H,3,5,20H2,1-2H3.
What are the key properties of 1-(3-cyclohexa-1,5-dien-1-yl-6-fluoro-4-methylsulfonylquinolin-2-yl)ethanamine?
1-(3-cyclohexa-1,5-dien-1-yl-6-fluoro-4-methylsulfonylquinolin-2-yl)ethanamine has a molecular weight of 346.43 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexa-1,5-dien-1-yl-6-fluoro-4-methylsulfonylquinolin-2-yl)ethanamine is sourced from PubChem (CID 91220601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).