[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[4-(trifluoromethoxy)phenyl]methanone

C15H14F3NO2 — CID 99883619

IUPAC[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccc(OC(F)(F)F)cc1)N1[C@H]2CC=C[C@H]1CC2
InChIInChI=1S/C15H14F3NO2/c16-15(17,18)21-13-8-4-10(5-9-13)14(20)19-11-2-1-3-12(19)7-6-11/h1-2,4-5,8-9,11-12H,3,6-7H2/t11-,12-/m0/s1
InChIKeyYIDZRURYGJVSMK-RYUDHWBXSA-N
MW297.28 g/mol
LogP3.52
Rot. Bonds2

About [(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[4-(trifluoromethoxy)phenyl]methanone

[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 99883619) has the molecular formula C15H14F3NO2 and a molecular weight of 297.28 g/mol. Its IUPAC name is [(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[4-(trifluoromethoxy)phenyl]methanone
PubChem CID99883619
Molecular FormulaC15H14F3NO2
Molecular Weight297.28 g/mol
Exact Mass297.10
IUPAC Name[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccc(OC(F)(F)F)cc1)N1[C@H]2CC=C[C@H]1CC2
InChIInChI=1S/C15H14F3NO2/c16-15(17,18)21-13-8-4-10(5-9-13)14(20)19-11-2-1-3-12(19)7-6-11/h1-2,4-5,8-9,11-12H,3,6-7H2/t11-,12-/m0/s1
InChIKeyYIDZRURYGJVSMK-RYUDHWBXSA-N
XLogP3.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 175967606
8-azabicyclo[3.2.1]oct-2-en-8-yl-(4-butoxyphenyl)methanone
CID 90627142
8-[4-(trifluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
CID 90627378
8-azabicyclo[3.2.1]oct-2-en-8-yl(thiophen-3-yl)methanone
CID 72720082
(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 106671585
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 116629090
tert-butyl 3-[4-(trifluoromethoxy)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171949186
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
[4-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 119545556
6-(8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl)-2-methylpyridazin-3-one
CID 90627206
(3-aminopiperidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride
CID 119380259
cyclohexyl-[4-(trifluoromethoxy)phenyl]methanone
CID 114962182

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[4-(trifluoromethoxy)phenyl]methanone (CID 99883619) is [(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[4-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[4-(trifluoromethoxy)phenyl]methanone is O=C(c1ccc(OC(F)(F)F)cc1)N1[C@H]2CC=C[C@H]1CC2.
What is the InChIKey of [(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is YIDZRURYGJVSMK-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H14F3NO2/c16-15(17,18)21-13-8-4-10(5-9-13)14(20)19-11-2-1-3-12(19)7-6-11/h1-2,4-5,8-9,11-12H,3,6-7H2/t11-,12-/m0/s1.
What are the key properties of [(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[4-(trifluoromethoxy)phenyl]methanone?
[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 297.28 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 99883619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).