difluoromethyl 3-benzylidene-8-azabicyclo[3.2.1]octane-8-carboxylate

C16H17F2NO2 — CID 146161420

IUPACdifluoromethyl 3-benzylidene-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(OC(F)F)N1C2CCC1CC(=Cc1ccccc1)C2
InChIInChI=1S/C16H17F2NO2/c17-15(18)21-16(20)19-13-6-7-14(19)10-12(9-13)8-11-4-2-1-3-5-11/h1-5,8,13-15H,6-7,9-10H2
InChIKeyXTECLXBLDDKDOX-UHFFFAOYSA-N
MW293.31 g/mol
LogP4.06
Rot. Bonds2

About difluoromethyl 3-benzylidene-8-azabicyclo[3.2.1]octane-8-carboxylate

difluoromethyl 3-benzylidene-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 146161420) has the molecular formula C16H17F2NO2 and a molecular weight of 293.31 g/mol. Its IUPAC name is difluoromethyl 3-benzylidene-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namedifluoromethyl 3-benzylidene-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID146161420
Molecular FormulaC16H17F2NO2
Molecular Weight293.31 g/mol
Exact Mass293.12
IUPAC Namedifluoromethyl 3-benzylidene-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(OC(F)F)N1C2CCC1CC(=Cc1ccccc1)C2
InChIInChI=1S/C16H17F2NO2/c17-15(18)21-16(20)19-13-6-7-14(19)10-12(9-13)8-11-4-2-1-3-5-11/h1-5,8,13-15H,6-7,9-10H2
InChIKeyXTECLXBLDDKDOX-UHFFFAOYSA-N
XLogP4.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 3-[(3-fluorophenyl)methylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 90117399
benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 91663906
methyl 4-benzylidenepiperidine-1-carboxylate
CID 22893849
tert-butyl (4E)-4-benzylidene-2-methylpiperidine-1-carboxylate
CID 142894877
tert-butyl (1S,5R)-3-benzoyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 51039789
benzyl 3-[2-(difluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961902
9H-fluoren-9-ylmethyl 3-(methoxymethylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951617
2-[9-(9H-fluoren-9-ylmethoxycarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]acetic acid
CID 171951541
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2,3-diphenylprop-2-enoate
CID 20838560
benzyl 7-(cyanomethylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951509
(E)-1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylprop-2-en-1-one
CID 122255198
tert-butyl (1S,5R)-3-(1-phenylethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 11278980

Frequently Asked Questions

What is the IUPAC name of difluoromethyl 3-benzylidene-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of difluoromethyl 3-benzylidene-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 146161420) is difluoromethyl 3-benzylidene-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for difluoromethyl 3-benzylidene-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for difluoromethyl 3-benzylidene-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C(OC(F)F)N1C2CCC1CC(=Cc1ccccc1)C2.
What is the InChIKey of difluoromethyl 3-benzylidene-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is XTECLXBLDDKDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO2/c17-15(18)21-16(20)19-13-6-7-14(19)10-12(9-13)8-11-4-2-1-3-5-11/h1-5,8,13-15H,6-7,9-10H2.
What are the key properties of difluoromethyl 3-benzylidene-8-azabicyclo[3.2.1]octane-8-carboxylate?
difluoromethyl 3-benzylidene-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 293.31 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethyl 3-benzylidene-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 146161420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).