(3E)-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide

C18H25F3N2O — CID 144747296

IUPAC(3E)-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide
SMILESC=c1ccc(C(=O)NCC(F)(F)F)c(C)/c1=C/N(C)CC(C)CC
InChIInChI=1S/C18H25F3N2O/c1-6-12(2)9-23(5)10-16-13(3)7-8-15(14(16)4)17(24)22-11-18(19,20)21/h7-8,10,12H,3,6,9,11H2,1-2,4-5H3,(H,22,24)/b16-10+
InChIKeyIWRNIGLPCNPELQ-MHWRWJLKSA-N
MW342.41 g/mol
LogP2.41
Rot. Bonds6

About (3E)-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide

(3E)-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 144747296) has the molecular formula C18H25F3N2O and a molecular weight of 342.41 g/mol. Its IUPAC name is (3E)-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name(3E)-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide
PubChem CID144747296
Molecular FormulaC18H25F3N2O
Molecular Weight342.41 g/mol
Exact Mass342.19
IUPAC Name(3E)-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide
SMILESC=c1ccc(C(=O)NCC(F)(F)F)c(C)/c1=C/N(C)CC(C)CC
InChIInChI=1S/C18H25F3N2O/c1-6-12(2)9-23(5)10-16-13(3)7-8-15(14(16)4)17(24)22-11-18(19,20)21/h7-8,10,12H,3,6,9,11H2,1-2,4-5H3,(H,22,24)/b16-10+
InChIKeyIWRNIGLPCNPELQ-MHWRWJLKSA-N
XLogP2.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3E)-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of (3E)-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide (CID 144747296) is (3E)-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for (3E)-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for (3E)-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide is C=c1ccc(C(=O)NCC(F)(F)F)c(C)/c1=C/N(C)CC(C)CC.
What is the InChIKey of (3E)-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is IWRNIGLPCNPELQ-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H25F3N2O/c1-6-12(2)9-23(5)10-16-13(3)7-8-15(14(16)4)17(24)22-11-18(19,20)21/h7-8,10,12H,3,6,9,11H2,1-2,4-5H3,(H,22,24)/b16-10+.
What are the key properties of (3E)-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide?
(3E)-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 342.41 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 144747296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).