1-[(2S,3R)-6-fluoro-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

C13H16FNO — CID 139325834

IUPAC1-[(2S,3R)-6-fluoro-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(F)cc2C[C@@H](C)[C@@H]1C
InChIInChI=1S/C13H16FNO/c1-8-6-11-7-12(14)4-5-13(11)15(9(8)2)10(3)16/h4-5,7-9H,6H2,1-3H3/t8-,9+/m1/s1
InChIKeyWEHVOEOFJOFXHK-BDAKNGLRSA-N
MW221.27 g/mol
LogP2.76
Rot. Bonds

About 1-[(2S,3R)-6-fluoro-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S,3R)-6-fluoro-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 139325834) has the molecular formula C13H16FNO and a molecular weight of 221.27 g/mol. Its IUPAC name is 1-[(2S,3R)-6-fluoro-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R)-6-fluoro-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID139325834
Molecular FormulaC13H16FNO
Molecular Weight221.27 g/mol
Exact Mass221.12
IUPAC Name1-[(2S,3R)-6-fluoro-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(F)cc2C[C@@H](C)[C@@H]1C
InChIInChI=1S/C13H16FNO/c1-8-6-11-7-12(14)4-5-13(11)15(9(8)2)10(3)16/h4-5,7-9H,6H2,1-3H3/t8-,9+/m1/s1
InChIKeyWEHVOEOFJOFXHK-BDAKNGLRSA-N
XLogP2.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.27
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[(2S,3R)-6-fluoro-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[(2S)-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 139325971
1-[(2S,3R)-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 139325809
ethyl (2S)-1-acetyl-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 139325772
(2S)-1-acetyl-N-ethyl-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 139326413
1-[(2S,3R)-2,3-dimethyl-6-(oxan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 139326154
1-[(2R,3R)-2-cyclopropyl-7-fluoro-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 139325824
(2S)-1-acetyl-2,3-dimethyl-N-piperidin-4-yl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 139325986
3-aminopyrazine-2-carboxamide;1-[(2R)-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 144701690
(2S,3R)-1-acetyl-N-(3-methoxypropyl)-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 167025007
1-[(2S,3R)-6-(4-aminopiperidin-1-yl)-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;aniline
CID 144701643
(2R)-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
CID 175870480
1-(2,5-dimethyl-2,3-dihydroindol-1-yl)ethanone
CID 170151207

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-6-fluoro-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S,3R)-6-fluoro-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 139325834) is 1-[(2S,3R)-6-fluoro-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R)-6-fluoro-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,3R)-6-fluoro-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(F)cc2C[C@@H](C)[C@@H]1C.
What is the InChIKey of 1-[(2S,3R)-6-fluoro-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is WEHVOEOFJOFXHK-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H16FNO/c1-8-6-11-7-12(14)4-5-13(11)15(9(8)2)10(3)16/h4-5,7-9H,6H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of 1-[(2S,3R)-6-fluoro-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S,3R)-6-fluoro-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 221.27 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-6-fluoro-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 139325834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).