[2-(difluoromethoxy)phenyl]-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone

C18H23F2NO2 — CID 55675936

IUPAC[2-(difluoromethoxy)phenyl]-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccccc2OC(F)F)C2CCCCC12
InChIInChI=1S/C18H23F2NO2/c1-12-10-11-21(15-8-4-2-6-13(12)15)17(22)14-7-3-5-9-16(14)23-18(19)20/h3,5,7,9,12-13,15,18H,2,4,6,8,10-11H2,1H3
InChIKeyMQICZMOUHVIJMY-UHFFFAOYSA-N
MW323.38 g/mol
LogP4.33
Rot. Bonds3

About [2-(difluoromethoxy)phenyl]-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone

[2-(difluoromethoxy)phenyl]-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone (PubChem CID 55675936) has the molecular formula C18H23F2NO2 and a molecular weight of 323.38 g/mol. Its IUPAC name is [2-(difluoromethoxy)phenyl]-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name[2-(difluoromethoxy)phenyl]-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
PubChem CID55675936
Molecular FormulaC18H23F2NO2
Molecular Weight323.38 g/mol
Exact Mass323.17
IUPAC Name[2-(difluoromethoxy)phenyl]-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccccc2OC(F)F)C2CCCCC12
InChIInChI=1S/C18H23F2NO2/c1-12-10-11-21(15-8-4-2-6-13(12)15)17(22)14-7-3-5-9-16(14)23-18(19)20/h3,5,7,9,12-13,15,18H,2,4,6,8,10-11H2,1H3
InChIKeyMQICZMOUHVIJMY-UHFFFAOYSA-N
XLogP4.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [2-(difluoromethoxy)phenyl]-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone with MolForge

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Related Compounds

[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
CID 102788270
[2-(difluoromethoxy)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 43391804
1-[2-(difluoromethoxy)benzoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 86997540
[1-[2-(difluoromethoxy)benzoyl]pyrrolidin-2-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 138995269
[2-(difluoromethoxy)phenyl]-[2-(3-methoxypropyl)piperidin-1-yl]methanone
CID 70741469
[2-(difluoromethoxy)phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029867
[2-(difluoromethoxy)phenyl]-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 66208795
[2-(difluoromethoxy)phenyl]-[4-[(1R)-1-(dimethylamino)ethyl]piperidin-1-yl]methanone
CID 97141421
(2S)-1-[2-(difluoromethoxy)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61153085
(5-amino-2-methylphenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
CID 61289860
2-cyclohexyl-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]ethanone
CID 134001998
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 55327333

Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethoxy)phenyl]-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone?
The IUPAC name of [2-(difluoromethoxy)phenyl]-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone (CID 55675936) is [2-(difluoromethoxy)phenyl]-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for [2-(difluoromethoxy)phenyl]-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for [2-(difluoromethoxy)phenyl]-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone is CC1CCN(C(=O)c2ccccc2OC(F)F)C2CCCCC12.
What is the InChIKey of [2-(difluoromethoxy)phenyl]-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone?
The InChIKey is MQICZMOUHVIJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2NO2/c1-12-10-11-21(15-8-4-2-6-13(12)15)17(22)14-7-3-5-9-16(14)23-18(19)20/h3,5,7,9,12-13,15,18H,2,4,6,8,10-11H2,1H3.
What are the key properties of [2-(difluoromethoxy)phenyl]-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone?
[2-(difluoromethoxy)phenyl]-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone has a molecular weight of 323.38 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethoxy)phenyl]-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 55675936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).