(2E,3Z)-5-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-1-yl]-2-ethylidenehexa-3,5-dienenitrile;fluoromethane

C21H25FN2 — CID 143091794

IUPAC(2E,3Z)-5-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-1-yl]-2-ethylidenehexa-3,5-dienenitrile;fluoromethane
SMILESC=C(/C=C\C(C#N)=C/C)[C@@]12C[C@@H]1CN(Cc1ccccc1)C2.CF
InChIInChI=1S/C20H22N2.CH3F/c1-3-17(12-21)10-9-16(2)20-11-19(20)14-22(15-20)13-18-7-5-4-6-8-18;1-2/h3-10,19H,2,11,13-15H2,1H3;1H3/b10-9-,17-3+;/t19-,20+;/m1./s1
InChIKeyPACDFQMUSSNNIW-SIFYTAKKSA-N
MW324.44 g/mol
LogP4.68
Rot. Bonds5

About (2E,3Z)-5-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-1-yl]-2-ethylidenehexa-3,5-dienenitrile;fluoromethane

(2E,3Z)-5-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-1-yl]-2-ethylidenehexa-3,5-dienenitrile;fluoromethane (PubChem CID 143091794) has the molecular formula C21H25FN2 and a molecular weight of 324.44 g/mol. Its IUPAC name is (2E,3Z)-5-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-1-yl]-2-ethylidenehexa-3,5-dienenitrile;fluoromethane.

Molecular Properties

Compound Name(2E,3Z)-5-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-1-yl]-2-ethylidenehexa-3,5-dienenitrile;fluoromethane
PubChem CID143091794
Molecular FormulaC21H25FN2
Molecular Weight324.44 g/mol
Exact Mass324.20
IUPAC Name(2E,3Z)-5-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-1-yl]-2-ethylidenehexa-3,5-dienenitrile;fluoromethane
SMILESC=C(/C=C\C(C#N)=C/C)[C@@]12C[C@@H]1CN(Cc1ccccc1)C2.CF
InChIInChI=1S/C20H22N2.CH3F/c1-3-17(12-21)10-9-16(2)20-11-19(20)14-22(15-20)13-18-7-5-4-6-8-18;1-2/h3-10,19H,2,11,13-15H2,1H3;1H3/b10-9-,17-3+;/t19-,20+;/m1./s1
InChIKeyPACDFQMUSSNNIW-SIFYTAKKSA-N
XLogP4.68
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;hydrochloride
CID 155822282
methyl (3aR,6aR)-5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 172908460
(1R,5S)-3-benzyl-1-ethynyl-3-azabicyclo[3.1.0]hexane
CID 176599673
5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonitrile
CID 19960963
3-benzyl-8-methyl-3-azabicyclo[3.2.1]octan-8-amine
CID 70655281
1-benzyl-4,4-dimethylpyrrolidine-3-carboxylic acid
CID 5081554
tert-butyl 2,5-dibenzyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate
CID 11200194
tert-butyl (3aR,6aR)-5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 134817584
(3aS,6aS)-5-benzyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 125461885
methyl (1R,5S)-3-benzyl-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 129499579
1-benzyl-3,3-difluoro-5,5-dimethylpiperidin-4-ol
CID 131168959
(3aR,6aS)-5-(1-aminoethenyl)-2-benzyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-thiol
CID 142563549

Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-5-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-1-yl]-2-ethylidenehexa-3,5-dienenitrile;fluoromethane?
The IUPAC name of (2E,3Z)-5-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-1-yl]-2-ethylidenehexa-3,5-dienenitrile;fluoromethane (CID 143091794) is (2E,3Z)-5-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-1-yl]-2-ethylidenehexa-3,5-dienenitrile;fluoromethane.
What is the SMILES notation for (2E,3Z)-5-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-1-yl]-2-ethylidenehexa-3,5-dienenitrile;fluoromethane?
The canonical SMILES for (2E,3Z)-5-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-1-yl]-2-ethylidenehexa-3,5-dienenitrile;fluoromethane is C=C(/C=C\C(C#N)=C/C)[C@@]12C[C@@H]1CN(Cc1ccccc1)C2.CF.
What is the InChIKey of (2E,3Z)-5-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-1-yl]-2-ethylidenehexa-3,5-dienenitrile;fluoromethane?
The InChIKey is PACDFQMUSSNNIW-SIFYTAKKSA-N. The full InChI is InChI=1S/C20H22N2.CH3F/c1-3-17(12-21)10-9-16(2)20-11-19(20)14-22(15-20)13-18-7-5-4-6-8-18;1-2/h3-10,19H,2,11,13-15H2,1H3;1H3/b10-9-,17-3+;/t19-,20+;/m1./s1.
What are the key properties of (2E,3Z)-5-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-1-yl]-2-ethylidenehexa-3,5-dienenitrile;fluoromethane?
(2E,3Z)-5-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-1-yl]-2-ethylidenehexa-3,5-dienenitrile;fluoromethane has a molecular weight of 324.44 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-5-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-1-yl]-2-ethylidenehexa-3,5-dienenitrile;fluoromethane is sourced from PubChem (CID 143091794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).