N-(4,4-dimethoxycyclohexa-2,5-dien-1-ylidene)-2,2,2-trifluoro-N'-(4-methoxyphenyl)ethanimidamide

C17H17F3N2O3 — CID 10618093

IUPACN-(4,4-dimethoxycyclohexa-2,5-dien-1-ylidene)-2,2,2-trifluoro-N'-(4-methoxyphenyl)ethanimidamide
SMILESCOc1ccc(/N=C(/N=C2C=CC(OC)(OC)C=C2)C(F)(F)F)cc1
InChIInChI=1S/C17H17F3N2O3/c1-23-14-6-4-12(5-7-14)21-15(17(18,19)20)22-13-8-10-16(24-2,25-3)11-9-13/h4-11H,1-3H3/b21-15+
InChIKeyLBUXFMAFYJBZPS-RCCKNPSSSA-N
MW354.33 g/mol
LogP3.84
Rot. Bonds4

About N-(4,4-dimethoxycyclohexa-2,5-dien-1-ylidene)-2,2,2-trifluoro-N'-(4-methoxyphenyl)ethanimidamide

N-(4,4-dimethoxycyclohexa-2,5-dien-1-ylidene)-2,2,2-trifluoro-N'-(4-methoxyphenyl)ethanimidamide (PubChem CID 10618093) has the molecular formula C17H17F3N2O3 and a molecular weight of 354.33 g/mol. Its IUPAC name is N-(4,4-dimethoxycyclohexa-2,5-dien-1-ylidene)-2,2,2-trifluoro-N'-(4-methoxyphenyl)ethanimidamide.

Molecular Properties

Compound NameN-(4,4-dimethoxycyclohexa-2,5-dien-1-ylidene)-2,2,2-trifluoro-N'-(4-methoxyphenyl)ethanimidamide
PubChem CID10618093
Molecular FormulaC17H17F3N2O3
Molecular Weight354.33 g/mol
Exact Mass354.12
IUPAC NameN-(4,4-dimethoxycyclohexa-2,5-dien-1-ylidene)-2,2,2-trifluoro-N'-(4-methoxyphenyl)ethanimidamide
SMILESCOc1ccc(/N=C(/N=C2C=CC(OC)(OC)C=C2)C(F)(F)F)cc1
InChIInChI=1S/C17H17F3N2O3/c1-23-14-6-4-12(5-7-14)21-15(17(18,19)20)22-13-8-10-16(24-2,25-3)11-9-13/h4-11H,1-3H3/b21-15+
InChIKeyLBUXFMAFYJBZPS-RCCKNPSSSA-N
XLogP3.84
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethoxycyclohexa-2,5-dien-1-ylidene)-2,2,2-trifluoro-N'-(4-methoxyphenyl)ethanimidamide?
The IUPAC name of N-(4,4-dimethoxycyclohexa-2,5-dien-1-ylidene)-2,2,2-trifluoro-N'-(4-methoxyphenyl)ethanimidamide (CID 10618093) is N-(4,4-dimethoxycyclohexa-2,5-dien-1-ylidene)-2,2,2-trifluoro-N'-(4-methoxyphenyl)ethanimidamide.
What is the SMILES notation for N-(4,4-dimethoxycyclohexa-2,5-dien-1-ylidene)-2,2,2-trifluoro-N'-(4-methoxyphenyl)ethanimidamide?
The canonical SMILES for N-(4,4-dimethoxycyclohexa-2,5-dien-1-ylidene)-2,2,2-trifluoro-N'-(4-methoxyphenyl)ethanimidamide is COc1ccc(/N=C(/N=C2C=CC(OC)(OC)C=C2)C(F)(F)F)cc1.
What is the InChIKey of N-(4,4-dimethoxycyclohexa-2,5-dien-1-ylidene)-2,2,2-trifluoro-N'-(4-methoxyphenyl)ethanimidamide?
The InChIKey is LBUXFMAFYJBZPS-RCCKNPSSSA-N. The full InChI is InChI=1S/C17H17F3N2O3/c1-23-14-6-4-12(5-7-14)21-15(17(18,19)20)22-13-8-10-16(24-2,25-3)11-9-13/h4-11H,1-3H3/b21-15+.
What are the key properties of N-(4,4-dimethoxycyclohexa-2,5-dien-1-ylidene)-2,2,2-trifluoro-N'-(4-methoxyphenyl)ethanimidamide?
N-(4,4-dimethoxycyclohexa-2,5-dien-1-ylidene)-2,2,2-trifluoro-N'-(4-methoxyphenyl)ethanimidamide has a molecular weight of 354.33 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethoxycyclohexa-2,5-dien-1-ylidene)-2,2,2-trifluoro-N'-(4-methoxyphenyl)ethanimidamide is sourced from PubChem (CID 10618093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).