N'-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-formylphenyl)but-3-enyl]benzenecarboximidamide

C26H20F6N2O — CID 123158076

IUPACN'-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-formylphenyl)but-3-enyl]benzenecarboximidamide
SMILESC=CCC(c1ccc(C=O)cc1)c1ccccc1/C(N)=N/c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H20F6N2O/c1-2-5-21(17-10-8-16(15-35)9-11-17)22-6-3-4-7-23(22)24(33)34-20-13-18(25(27,28)29)12-19(14-20)26(30,31)32/h2-4,6-15,21H,1,5H2,(H2,33,34)
InChIKeyAOIWZWFGPFIVRN-UHFFFAOYSA-N
MW490.45 g/mol
LogP7.28
Rot. Bonds7

About N'-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-formylphenyl)but-3-enyl]benzenecarboximidamide

N'-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-formylphenyl)but-3-enyl]benzenecarboximidamide (PubChem CID 123158076) has the molecular formula C26H20F6N2O and a molecular weight of 490.45 g/mol. Its IUPAC name is N'-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-formylphenyl)but-3-enyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-formylphenyl)but-3-enyl]benzenecarboximidamide
PubChem CID123158076
Molecular FormulaC26H20F6N2O
Molecular Weight490.45 g/mol
Exact Mass490.15
IUPAC NameN'-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-formylphenyl)but-3-enyl]benzenecarboximidamide
SMILESC=CCC(c1ccc(C=O)cc1)c1ccccc1/C(N)=N/c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H20F6N2O/c1-2-5-21(17-10-8-16(15-35)9-11-17)22-6-3-4-7-23(22)24(33)34-20-13-18(25(27,28)29)12-19(14-20)26(30,31)32/h2-4,6-15,21H,1,5H2,(H2,33,34)
InChIKeyAOIWZWFGPFIVRN-UHFFFAOYSA-N
XLogP7.28
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.45
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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'-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-formylphenyl)but-3-enyl]benzenecarboximidamide?
The IUPAC name of N'-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-formylphenyl)but-3-enyl]benzenecarboximidamide (CID 123158076) is N'-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-formylphenyl)but-3-enyl]benzenecarboximidamide.
What is the SMILES notation for N'-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-formylphenyl)but-3-enyl]benzenecarboximidamide?
The canonical SMILES for N'-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-formylphenyl)but-3-enyl]benzenecarboximidamide is C=CCC(c1ccc(C=O)cc1)c1ccccc1/C(N)=N/c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N'-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-formylphenyl)but-3-enyl]benzenecarboximidamide?
The InChIKey is AOIWZWFGPFIVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6N2O/c1-2-5-21(17-10-8-16(15-35)9-11-17)22-6-3-4-7-23(22)24(33)34-20-13-18(25(27,28)29)12-19(14-20)26(30,31)32/h2-4,6-15,21H,1,5H2,(H2,33,34).
What are the key properties of N'-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-formylphenyl)but-3-enyl]benzenecarboximidamide?
N'-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-formylphenyl)but-3-enyl]benzenecarboximidamide has a molecular weight of 490.45 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-formylphenyl)but-3-enyl]benzenecarboximidamide is sourced from PubChem (CID 123158076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).