N'-[4-(4-tert-butylphenyl)-2-ethyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide

C23H29F3N2 — CID 68586902

IUPACN'-[4-(4-tert-butylphenyl)-2-ethyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCc1cc(-c2ccc(C(C)(C)C)cc2)c(C(F)(F)F)cc1/N=C/N(C)CC
InChIInChI=1S/C23H29F3N2/c1-7-16-13-19(17-9-11-18(12-10-17)22(3,4)5)20(23(24,25)26)14-21(16)27-15-28(6)8-2/h9-15H,7-8H2,1-6H3/b27-15+
InChIKeyWDANTCNHNLBHQR-JFLMPSFJSA-N
MW390.49 g/mol
LogP6.84
Rot. Bonds5

About N'-[4-(4-tert-butylphenyl)-2-ethyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide

N'-[4-(4-tert-butylphenyl)-2-ethyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 68586902) has the molecular formula C23H29F3N2 and a molecular weight of 390.49 g/mol. Its IUPAC name is N'-[4-(4-tert-butylphenyl)-2-ethyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-(4-tert-butylphenyl)-2-ethyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID68586902
Molecular FormulaC23H29F3N2
Molecular Weight390.49 g/mol
Exact Mass390.23
IUPAC NameN'-[4-(4-tert-butylphenyl)-2-ethyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCc1cc(-c2ccc(C(C)(C)C)cc2)c(C(F)(F)F)cc1/N=C/N(C)CC
InChIInChI=1S/C23H29F3N2/c1-7-16-13-19(17-9-11-18(12-10-17)22(3,4)5)20(23(24,25)26)14-21(16)27-15-28(6)8-2/h9-15H,7-8H2,1-6H3/b27-15+
InChIKeyWDANTCNHNLBHQR-JFLMPSFJSA-N
XLogP6.84
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.49
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-tert-butylphenyl)-2-ethyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-(4-tert-butylphenyl)-2-ethyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide (CID 68586902) is N'-[4-(4-tert-butylphenyl)-2-ethyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-(4-tert-butylphenyl)-2-ethyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-(4-tert-butylphenyl)-2-ethyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide is CCc1cc(-c2ccc(C(C)(C)C)cc2)c(C(F)(F)F)cc1/N=C/N(C)CC.
What is the InChIKey of N'-[4-(4-tert-butylphenyl)-2-ethyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is WDANTCNHNLBHQR-JFLMPSFJSA-N. The full InChI is InChI=1S/C23H29F3N2/c1-7-16-13-19(17-9-11-18(12-10-17)22(3,4)5)20(23(24,25)26)14-21(16)27-15-28(6)8-2/h9-15H,7-8H2,1-6H3/b27-15+.
What are the key properties of N'-[4-(4-tert-butylphenyl)-2-ethyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide?
N'-[4-(4-tert-butylphenyl)-2-ethyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 390.49 g/mol, XLogP of 6.84, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(4-tert-butylphenyl)-2-ethyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 68586902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).