(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone

C17H19F4NO2 — CID 171945486

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
SMILESCN1C2CCC1CC(C(=O)c1cccc(OC(F)(F)C(F)F)c1)C2
InChIInChI=1S/C17H19F4NO2/c1-22-12-5-6-13(22)8-11(7-12)15(23)10-3-2-4-14(9-10)24-17(20,21)16(18)19/h2-4,9,11-13,16H,5-8H2,1H3
InChIKeyYPKALIUOTACDLE-UHFFFAOYSA-N
MW345.34 g/mol
LogP3.98
Rot. Bonds5

About (8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone (PubChem CID 171945486) has the molecular formula C17H19F4NO2 and a molecular weight of 345.34 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
PubChem CID171945486
Molecular FormulaC17H19F4NO2
Molecular Weight345.34 g/mol
Exact Mass345.14
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
SMILESCN1C2CCC1CC(C(=O)c1cccc(OC(F)(F)C(F)F)c1)C2
InChIInChI=1S/C17H19F4NO2/c1-22-12-5-6-13(22)8-11(7-12)15(23)10-3-2-4-14(9-10)24-17(20,21)16(18)19/h2-4,9,11-13,16H,5-8H2,1H3
InChIKeyYPKALIUOTACDLE-UHFFFAOYSA-N
XLogP3.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(trifluoromethoxy)phenyl]methanone
CID 171949229
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-(3-propan-2-ylphenyl)methanone
CID 171947769
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-[3-methyl-4-(trifluoromethyl)phenyl]methanone
CID 171949885
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 171942646
1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one
CID 91658409
(4-methylcyclohexyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 63409770
2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-1-one
CID 146009194
(3-ethoxyphenyl)-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
CID 171947025
2-fluoro-5-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 171946784
(4-aminopiperidin-1-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;2,2,2-trifluoroacetic acid
CID 71514931
9-methyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 171959680
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-(3,4,5-trifluorophenyl)methanone
CID 171948261

Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone (CID 171945486) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone is CN1C2CCC1CC(C(=O)c1cccc(OC(F)(F)C(F)F)c1)C2.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?
The InChIKey is YPKALIUOTACDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F4NO2/c1-22-12-5-6-13(22)8-11(7-12)15(23)10-3-2-4-14(9-10)24-17(20,21)16(18)19/h2-4,9,11-13,16H,5-8H2,1H3.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone has a molecular weight of 345.34 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone is sourced from PubChem (CID 171945486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).