N-ethyl-3,3-difluoro-N'-[(Z)-5-propan-2-yl-9-(2,2,2-trifluoroethylimino)non-3-enyl]cyclobutane-1-carboximidamide

C21H34F5N3 — CID 167149099

IUPACN-ethyl-3,3-difluoro-N'-[(Z)-5-propan-2-yl-9-(2,2,2-trifluoroethylimino)non-3-enyl]cyclobutane-1-carboximidamide
SMILESCCN/C(=N\CC/C=C\C(CCC/C=N/CC(F)(F)F)C(C)C)C1CC(F)(F)C1
InChIInChI=1S/C21H34F5N3/c1-4-28-19(18-13-20(22,23)14-18)29-12-8-6-10-17(16(2)3)9-5-7-11-27-15-21(24,25)26/h6,10-11,16-18H,4-5,7-9,12-15H2,1-3H3,(H,28,29)/b10-6-,27-11+
InChIKeyNKEICLIHNOORSG-ZGHXZBDWSA-N
MW423.51 g/mol
LogP6.06
Rot. Bonds12

About N-ethyl-3,3-difluoro-N'-[(Z)-5-propan-2-yl-9-(2,2,2-trifluoroethylimino)non-3-enyl]cyclobutane-1-carboximidamide

N-ethyl-3,3-difluoro-N'-[(Z)-5-propan-2-yl-9-(2,2,2-trifluoroethylimino)non-3-enyl]cyclobutane-1-carboximidamide (PubChem CID 167149099) has the molecular formula C21H34F5N3 and a molecular weight of 423.51 g/mol. Its IUPAC name is N-ethyl-3,3-difluoro-N'-[(Z)-5-propan-2-yl-9-(2,2,2-trifluoroethylimino)non-3-enyl]cyclobutane-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-3,3-difluoro-N'-[(Z)-5-propan-2-yl-9-(2,2,2-trifluoroethylimino)non-3-enyl]cyclobutane-1-carboximidamide
PubChem CID167149099
Molecular FormulaC21H34F5N3
Molecular Weight423.51 g/mol
Exact Mass423.27
IUPAC NameN-ethyl-3,3-difluoro-N'-[(Z)-5-propan-2-yl-9-(2,2,2-trifluoroethylimino)non-3-enyl]cyclobutane-1-carboximidamide
SMILESCCN/C(=N\CC/C=C\C(CCC/C=N/CC(F)(F)F)C(C)C)C1CC(F)(F)C1
InChIInChI=1S/C21H34F5N3/c1-4-28-19(18-13-20(22,23)14-18)29-12-8-6-10-17(16(2)3)9-5-7-11-27-15-21(24,25)26/h6,10-11,16-18H,4-5,7-9,12-15H2,1-3H3,(H,28,29)/b10-6-,27-11+
InChIKeyNKEICLIHNOORSG-ZGHXZBDWSA-N
XLogP6.06
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3,3-difluoro-N'-[(Z)-5-propan-2-yl-9-(2,2,2-trifluoroethylimino)non-3-enyl]cyclobutane-1-carboximidamide?
The IUPAC name of N-ethyl-3,3-difluoro-N'-[(Z)-5-propan-2-yl-9-(2,2,2-trifluoroethylimino)non-3-enyl]cyclobutane-1-carboximidamide (CID 167149099) is N-ethyl-3,3-difluoro-N'-[(Z)-5-propan-2-yl-9-(2,2,2-trifluoroethylimino)non-3-enyl]cyclobutane-1-carboximidamide.
What is the SMILES notation for N-ethyl-3,3-difluoro-N'-[(Z)-5-propan-2-yl-9-(2,2,2-trifluoroethylimino)non-3-enyl]cyclobutane-1-carboximidamide?
The canonical SMILES for N-ethyl-3,3-difluoro-N'-[(Z)-5-propan-2-yl-9-(2,2,2-trifluoroethylimino)non-3-enyl]cyclobutane-1-carboximidamide is CCN/C(=N\CC/C=C\C(CCC/C=N/CC(F)(F)F)C(C)C)C1CC(F)(F)C1.
What is the InChIKey of N-ethyl-3,3-difluoro-N'-[(Z)-5-propan-2-yl-9-(2,2,2-trifluoroethylimino)non-3-enyl]cyclobutane-1-carboximidamide?
The InChIKey is NKEICLIHNOORSG-ZGHXZBDWSA-N. The full InChI is InChI=1S/C21H34F5N3/c1-4-28-19(18-13-20(22,23)14-18)29-12-8-6-10-17(16(2)3)9-5-7-11-27-15-21(24,25)26/h6,10-11,16-18H,4-5,7-9,12-15H2,1-3H3,(H,28,29)/b10-6-,27-11+.
What are the key properties of N-ethyl-3,3-difluoro-N'-[(Z)-5-propan-2-yl-9-(2,2,2-trifluoroethylimino)non-3-enyl]cyclobutane-1-carboximidamide?
N-ethyl-3,3-difluoro-N'-[(Z)-5-propan-2-yl-9-(2,2,2-trifluoroethylimino)non-3-enyl]cyclobutane-1-carboximidamide has a molecular weight of 423.51 g/mol, XLogP of 6.06, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3,3-difluoro-N'-[(Z)-5-propan-2-yl-9-(2,2,2-trifluoroethylimino)non-3-enyl]cyclobutane-1-carboximidamide is sourced from PubChem (CID 167149099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).