9-methyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol

C17H21F4NO2 — CID 171959680

IUPAC9-methyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol
SMILESCN1C2CCCC1CC(O)(c1cccc(OC(F)(F)C(F)F)c1)C2
InChIInChI=1S/C17H21F4NO2/c1-22-12-5-3-6-13(22)10-16(23,9-12)11-4-2-7-14(8-11)24-17(20,21)15(18)19/h2,4,7-8,12-13,15,23H,3,5-6,9-10H2,1H3
InChIKeyNFNXOEBDAZDMQY-UHFFFAOYSA-N
MW347.35 g/mol
LogP3.76
Rot. Bonds4

About 9-methyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol

9-methyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol (PubChem CID 171959680) has the molecular formula C17H21F4NO2 and a molecular weight of 347.35 g/mol. Its IUPAC name is 9-methyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name9-methyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol
PubChem CID171959680
Molecular FormulaC17H21F4NO2
Molecular Weight347.35 g/mol
Exact Mass347.15
IUPAC Name9-methyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol
SMILESCN1C2CCCC1CC(O)(c1cccc(OC(F)(F)C(F)F)c1)C2
InChIInChI=1S/C17H21F4NO2/c1-22-12-5-3-6-13(22)10-16(23,9-12)11-4-2-7-14(8-11)24-17(20,21)15(18)19/h2,4,7-8,12-13,15,23H,3,5-6,9-10H2,1H3
InChIKeyNFNXOEBDAZDMQY-UHFFFAOYSA-N
XLogP3.76
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171959682
9-methyl-3-[3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 171955706
9-methyl-3-(3-propoxyphenyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171954943
9-methyl-3-[4-(trifluoromethoxy)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 171963371
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
CID 171945486
3-(4-fluoro-3-methoxyphenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ol
CID 171961446
tert-butyl 3-hydroxy-3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958418
4-propan-2-yl-1-[3-(trifluoromethoxy)phenyl]cyclohexan-1-ol
CID 63407060
2-fluoro-4-(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile
CID 171960877
9-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 171954546
9-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 171954521
8-benzyl-3-[3-(difluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171954689

Frequently Asked Questions

What is the IUPAC name of 9-methyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 9-methyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol (CID 171959680) is 9-methyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 9-methyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 9-methyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol is CN1C2CCCC1CC(O)(c1cccc(OC(F)(F)C(F)F)c1)C2.
What is the InChIKey of 9-methyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol?
The InChIKey is NFNXOEBDAZDMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F4NO2/c1-22-12-5-3-6-13(22)10-16(23,9-12)11-4-2-7-14(8-11)24-17(20,21)15(18)19/h2,4,7-8,12-13,15,23H,3,5-6,9-10H2,1H3.
What are the key properties of 9-methyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol?
9-methyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol has a molecular weight of 347.35 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171959680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).