(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3,5,6-tetrafluorophenyl)methanone

C21H19F4NO — CID 171941142

IUPAC(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3,5,6-tetrafluorophenyl)methanone
SMILESO=C(c1c(F)c(F)cc(F)c1F)C1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C21H19F4NO/c22-16-10-17(23)20(25)18(19(16)24)21(27)13-8-14-6-7-15(9-13)26(14)11-12-4-2-1-3-5-12/h1-5,10,13-15H,6-9,11H2
InChIKeyJRCVKZXITNGKES-UHFFFAOYSA-N
MW377.38 g/mol
LogP4.87
Rot. Bonds4

About (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3,5,6-tetrafluorophenyl)methanone

(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3,5,6-tetrafluorophenyl)methanone (PubChem CID 171941142) has the molecular formula C21H19F4NO and a molecular weight of 377.38 g/mol. Its IUPAC name is (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3,5,6-tetrafluorophenyl)methanone.

Molecular Properties

Compound Name(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3,5,6-tetrafluorophenyl)methanone
PubChem CID171941142
Molecular FormulaC21H19F4NO
Molecular Weight377.38 g/mol
Exact Mass377.14
IUPAC Name(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3,5,6-tetrafluorophenyl)methanone
SMILESO=C(c1c(F)c(F)cc(F)c1F)C1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C21H19F4NO/c22-16-10-17(23)20(25)18(19(16)24)21(27)13-8-14-6-7-15(9-13)26(14)11-12-4-2-1-3-5-12/h1-5,10,13-15H,6-9,11H2
InChIKeyJRCVKZXITNGKES-UHFFFAOYSA-N
XLogP4.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(3,4-difluoro-2-methylphenyl)methanone
CID 171947479
5-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-2-fluorobenzonitrile
CID 171946788
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(4-fluoro-2-methylphenyl)methanone
CID 171945071
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,6-difluoro-3-pyridinyl)methanone
CID 171943598
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,6-difluorophenyl)ethanone
CID 171947623
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(3-fluoro-5-methoxyphenyl)methanone
CID 171947381
2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-6-fluorobenzonitrile
CID 171946638
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3-difluoro-4-methoxyphenyl)methanone
CID 171940451
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 171944096
methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2-methoxy-5-methylphenyl)methanone
CID 171947109
2-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile
CID 171939834

Frequently Asked Questions

What is the IUPAC name of (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3,5,6-tetrafluorophenyl)methanone?
The IUPAC name of (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3,5,6-tetrafluorophenyl)methanone (CID 171941142) is (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3,5,6-tetrafluorophenyl)methanone.
What is the SMILES notation for (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3,5,6-tetrafluorophenyl)methanone?
The canonical SMILES for (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3,5,6-tetrafluorophenyl)methanone is O=C(c1c(F)c(F)cc(F)c1F)C1CC2CCC(C1)N2Cc1ccccc1.
What is the InChIKey of (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3,5,6-tetrafluorophenyl)methanone?
The InChIKey is JRCVKZXITNGKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4NO/c22-16-10-17(23)20(25)18(19(16)24)21(27)13-8-14-6-7-15(9-13)26(14)11-12-4-2-1-3-5-12/h1-5,10,13-15H,6-9,11H2.
What are the key properties of (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3,5,6-tetrafluorophenyl)methanone?
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3,5,6-tetrafluorophenyl)methanone has a molecular weight of 377.38 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3,5,6-tetrafluorophenyl)methanone is sourced from PubChem (CID 171941142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).