(2E)-N'-ethenyl-2-[4-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-ylidene]-N-pent-1-en-2-ylethanimidamide

C23H25F3N2 — CID 129169796

IUPAC(2E)-N'-ethenyl-2-[4-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-ylidene]-N-pent-1-en-2-ylethanimidamide
SMILESC=C/N=C(/C=C1/C=CC(c2cc(C(F)(F)F)ccc2C)=CC1)NC(=C)CCC
InChIInChI=1S/C23H25F3N2/c1-5-7-17(4)28-22(27-6-2)14-18-9-11-19(12-10-18)21-15-20(23(24,25)26)13-8-16(21)3/h6,8-9,11-15H,2,4-5,7,10H2,1,3H3,(H,27,28)/b18-14-
InChIKeyLRHITGLVIYAHMG-JXAWBTAJSA-N
MW386.46 g/mol
LogP6.73
Rot. Bonds6

About (2E)-N'-ethenyl-2-[4-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-ylidene]-N-pent-1-en-2-ylethanimidamide

(2E)-N'-ethenyl-2-[4-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-ylidene]-N-pent-1-en-2-ylethanimidamide (PubChem CID 129169796) has the molecular formula C23H25F3N2 and a molecular weight of 386.46 g/mol. Its IUPAC name is (2E)-N'-ethenyl-2-[4-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-ylidene]-N-pent-1-en-2-ylethanimidamide.

Molecular Properties

Compound Name(2E)-N'-ethenyl-2-[4-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-ylidene]-N-pent-1-en-2-ylethanimidamide
PubChem CID129169796
Molecular FormulaC23H25F3N2
Molecular Weight386.46 g/mol
Exact Mass386.20
IUPAC Name(2E)-N'-ethenyl-2-[4-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-ylidene]-N-pent-1-en-2-ylethanimidamide
SMILESC=C/N=C(/C=C1/C=CC(c2cc(C(F)(F)F)ccc2C)=CC1)NC(=C)CCC
InChIInChI=1S/C23H25F3N2/c1-5-7-17(4)28-22(27-6-2)14-18-9-11-19(12-10-18)21-15-20(23(24,25)26)13-8-16(21)3/h6,8-9,11-15H,2,4-5,7,10H2,1,3H3,(H,27,28)/b18-14-
InChIKeyLRHITGLVIYAHMG-JXAWBTAJSA-N
XLogP6.73
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.46
LogP ≤ 56.73
H-Bond Donors ≤ 51
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 (2E)-N'-ethenyl-2-[4-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-ylidene]-N-pent-1-en-2-ylethanimidamide?
The IUPAC name of (2E)-N'-ethenyl-2-[4-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-ylidene]-N-pent-1-en-2-ylethanimidamide (CID 129169796) is (2E)-N'-ethenyl-2-[4-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-ylidene]-N-pent-1-en-2-ylethanimidamide.
What is the SMILES notation for (2E)-N'-ethenyl-2-[4-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-ylidene]-N-pent-1-en-2-ylethanimidamide?
The canonical SMILES for (2E)-N'-ethenyl-2-[4-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-ylidene]-N-pent-1-en-2-ylethanimidamide is C=C/N=C(/C=C1/C=CC(c2cc(C(F)(F)F)ccc2C)=CC1)NC(=C)CCC.
What is the InChIKey of (2E)-N'-ethenyl-2-[4-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-ylidene]-N-pent-1-en-2-ylethanimidamide?
The InChIKey is LRHITGLVIYAHMG-JXAWBTAJSA-N. The full InChI is InChI=1S/C23H25F3N2/c1-5-7-17(4)28-22(27-6-2)14-18-9-11-19(12-10-18)21-15-20(23(24,25)26)13-8-16(21)3/h6,8-9,11-15H,2,4-5,7,10H2,1,3H3,(H,27,28)/b18-14-.
What are the key properties of (2E)-N'-ethenyl-2-[4-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-ylidene]-N-pent-1-en-2-ylethanimidamide?
(2E)-N'-ethenyl-2-[4-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-ylidene]-N-pent-1-en-2-ylethanimidamide has a molecular weight of 386.46 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N'-ethenyl-2-[4-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-ylidene]-N-pent-1-en-2-ylethanimidamide is sourced from PubChem (CID 129169796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).