8-azabicyclo[3.2.1]octan-3-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone

C16H16F5NO2 — CID 171939597

IUPAC8-azabicyclo[3.2.1]octan-3-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone
SMILESO=C(c1ccc(OC(F)(F)C(F)(F)F)cc1)C1CC2CCC(C1)N2
InChIInChI=1S/C16H16F5NO2/c17-15(18,19)16(20,21)24-13-5-1-9(2-6-13)14(23)10-7-11-3-4-12(8-10)22-11/h1-2,5-6,10-12,22H,3-4,7-8H2
InChIKeyKDYZNFDAXFMPPA-UHFFFAOYSA-N
MW349.30 g/mol
LogP3.93
Rot. Bonds4

About 8-azabicyclo[3.2.1]octan-3-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone

8-azabicyclo[3.2.1]octan-3-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone (PubChem CID 171939597) has the molecular formula C16H16F5NO2 and a molecular weight of 349.30 g/mol. Its IUPAC name is 8-azabicyclo[3.2.1]octan-3-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone.

Molecular Properties

Compound Name8-azabicyclo[3.2.1]octan-3-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone
PubChem CID171939597
Molecular FormulaC16H16F5NO2
Molecular Weight349.30 g/mol
Exact Mass349.11
IUPAC Name8-azabicyclo[3.2.1]octan-3-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone
SMILESO=C(c1ccc(OC(F)(F)C(F)(F)F)cc1)C1CC2CCC(C1)N2
InChIInChI=1S/C16H16F5NO2/c17-15(18,19)16(20,21)24-13-5-1-9(2-6-13)14(23)10-7-11-3-4-12(8-10)22-11/h1-2,5-6,10-12,22H,3-4,7-8H2
InChIKeyKDYZNFDAXFMPPA-UHFFFAOYSA-N
XLogP3.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 53.93
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

9-azabicyclo[3.3.1]nonan-3-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone
CID 171939607
3-oxa-9-azabicyclo[3.3.1]nonan-7-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone
CID 171939616
8-azabicyclo[3.2.1]octan-3-yl-(4-trimethylsilylphenyl)methanone
CID 171941310
8-azabicyclo[3.2.1]octan-3-yl-[4-(dimethylamino)phenyl]methanone
CID 171946208
8-azabicyclo[3.2.1]octan-3-yl-[3-methoxy-4-(trifluoromethyl)phenyl]methanone
CID 171942745
(3,5-dimethylcyclohexyl)-[4-(trifluoromethoxy)phenyl]methanone
CID 114975308
piperidin-4-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 23081458
cyclohexyl-[4-(trifluoromethoxy)phenyl]methanone
CID 114962182
9-azabicyclo[3.3.1]nonan-3-yl-[3-(trifluoromethyl)phenyl]methanone
CID 171941494
9-azabicyclo[3.3.1]nonan-3-yl-(4-ethylphenyl)methanone
CID 171944685
8-azabicyclo[3.2.1]octan-3-yl-(3,5-dimethylphenyl)methanone
CID 171944750
4-(8-azabicyclo[3.2.1]octane-3-carbonyl)-2-methoxybenzonitrile
CID 171939722

Frequently Asked Questions

What is the IUPAC name of 8-azabicyclo[3.2.1]octan-3-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone?
The IUPAC name of 8-azabicyclo[3.2.1]octan-3-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone (CID 171939597) is 8-azabicyclo[3.2.1]octan-3-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone.
What is the SMILES notation for 8-azabicyclo[3.2.1]octan-3-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone?
The canonical SMILES for 8-azabicyclo[3.2.1]octan-3-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone is O=C(c1ccc(OC(F)(F)C(F)(F)F)cc1)C1CC2CCC(C1)N2.
What is the InChIKey of 8-azabicyclo[3.2.1]octan-3-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone?
The InChIKey is KDYZNFDAXFMPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F5NO2/c17-15(18,19)16(20,21)24-13-5-1-9(2-6-13)14(23)10-7-11-3-4-12(8-10)22-11/h1-2,5-6,10-12,22H,3-4,7-8H2.
What are the key properties of 8-azabicyclo[3.2.1]octan-3-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone?
8-azabicyclo[3.2.1]octan-3-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone has a molecular weight of 349.30 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-azabicyclo[3.2.1]octan-3-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone is sourced from PubChem (CID 171939597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).