1-(3-amino-4-methanimidoyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,2-difluoro-6-methyl-3-propylheptan-1-ol

C20H30F2N2O — CID 142311824

IUPAC1-(3-amino-4-methanimidoyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,2-difluoro-6-methyl-3-propylheptan-1-ol
SMILES[H]/N=C/c1cc2c(c(C(O)C(F)(F)C(CCC)CCC(C)C)c1N)CC2
InChIInChI=1S/C20H30F2N2O/c1-4-5-15(8-6-12(2)3)20(21,22)19(25)17-16-9-7-13(16)10-14(11-23)18(17)24/h10-12,15,19,23,25H,4-9,24H2,1-3H3/b23-11+
InChIKeyVAKJZVFVYORAAK-FOKLQQMPSA-N
MW352.47 g/mol
LogP4.89
Rot. Bonds9

About 1-(3-amino-4-methanimidoyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,2-difluoro-6-methyl-3-propylheptan-1-ol

1-(3-amino-4-methanimidoyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,2-difluoro-6-methyl-3-propylheptan-1-ol (PubChem CID 142311824) has the molecular formula C20H30F2N2O and a molecular weight of 352.47 g/mol. Its IUPAC name is 1-(3-amino-4-methanimidoyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,2-difluoro-6-methyl-3-propylheptan-1-ol.

Molecular Properties

Compound Name1-(3-amino-4-methanimidoyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,2-difluoro-6-methyl-3-propylheptan-1-ol
PubChem CID142311824
Molecular FormulaC20H30F2N2O
Molecular Weight352.47 g/mol
Exact Mass352.23
IUPAC Name1-(3-amino-4-methanimidoyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,2-difluoro-6-methyl-3-propylheptan-1-ol
SMILES[H]/N=C/c1cc2c(c(C(O)C(F)(F)C(CCC)CCC(C)C)c1N)CC2
InChIInChI=1S/C20H30F2N2O/c1-4-5-15(8-6-12(2)3)20(21,22)19(25)17-16-9-7-13(16)10-14(11-23)18(17)24/h10-12,15,19,23,25H,4-9,24H2,1-3H3/b23-11+
InChIKeyVAKJZVFVYORAAK-FOKLQQMPSA-N
XLogP4.89
TPSA70.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-methanimidoyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,2-difluoro-6-methyl-3-propylheptan-1-ol?
The IUPAC name of 1-(3-amino-4-methanimidoyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,2-difluoro-6-methyl-3-propylheptan-1-ol (CID 142311824) is 1-(3-amino-4-methanimidoyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,2-difluoro-6-methyl-3-propylheptan-1-ol.
What is the SMILES notation for 1-(3-amino-4-methanimidoyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,2-difluoro-6-methyl-3-propylheptan-1-ol?
The canonical SMILES for 1-(3-amino-4-methanimidoyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,2-difluoro-6-methyl-3-propylheptan-1-ol is [H]/N=C/c1cc2c(c(C(O)C(F)(F)C(CCC)CCC(C)C)c1N)CC2.
What is the InChIKey of 1-(3-amino-4-methanimidoyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,2-difluoro-6-methyl-3-propylheptan-1-ol?
The InChIKey is VAKJZVFVYORAAK-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H30F2N2O/c1-4-5-15(8-6-12(2)3)20(21,22)19(25)17-16-9-7-13(16)10-14(11-23)18(17)24/h10-12,15,19,23,25H,4-9,24H2,1-3H3/b23-11+.
What are the key properties of 1-(3-amino-4-methanimidoyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,2-difluoro-6-methyl-3-propylheptan-1-ol?
1-(3-amino-4-methanimidoyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,2-difluoro-6-methyl-3-propylheptan-1-ol has a molecular weight of 352.47 g/mol, XLogP of 4.89, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-methanimidoyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,2-difluoro-6-methyl-3-propylheptan-1-ol is sourced from PubChem (CID 142311824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).