N-cyano-4-methyl-N-(3-methylbut-2-enyl)-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide

C15H17F3N2O — CID 172553324

IUPACN-cyano-4-methyl-N-(3-methylbut-2-enyl)-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide
SMILESCC(C)=CCN(C#N)C(=O)C1=CCC(C)(C(F)(F)F)C=C1
InChIInChI=1S/C15H17F3N2O/c1-11(2)6-9-20(10-19)13(21)12-4-7-14(3,8-5-12)15(16,17)18/h4-7H,8-9H2,1-3H3
InChIKeyJBJRTHDUZHGWRN-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.72
Rot. Bonds3

About N-cyano-4-methyl-N-(3-methylbut-2-enyl)-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide

N-cyano-4-methyl-N-(3-methylbut-2-enyl)-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 172553324) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is N-cyano-4-methyl-N-(3-methylbut-2-enyl)-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound NameN-cyano-4-methyl-N-(3-methylbut-2-enyl)-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide
PubChem CID172553324
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC NameN-cyano-4-methyl-N-(3-methylbut-2-enyl)-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide
SMILESCC(C)=CCN(C#N)C(=O)C1=CCC(C)(C(F)(F)F)C=C1
InChIInChI=1S/C15H17F3N2O/c1-11(2)6-9-20(10-19)13(21)12-4-7-14(3,8-5-12)15(16,17)18/h4-7H,8-9H2,1-3H3
InChIKeyJBJRTHDUZHGWRN-UHFFFAOYSA-N
XLogP3.72
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyano-4-methyl-N-(3-methylbut-2-enyl)-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of N-cyano-4-methyl-N-(3-methylbut-2-enyl)-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide (CID 172553324) is N-cyano-4-methyl-N-(3-methylbut-2-enyl)-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for N-cyano-4-methyl-N-(3-methylbut-2-enyl)-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for N-cyano-4-methyl-N-(3-methylbut-2-enyl)-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide is CC(C)=CCN(C#N)C(=O)C1=CCC(C)(C(F)(F)F)C=C1.
What is the InChIKey of N-cyano-4-methyl-N-(3-methylbut-2-enyl)-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is JBJRTHDUZHGWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O/c1-11(2)6-9-20(10-19)13(21)12-4-7-14(3,8-5-12)15(16,17)18/h4-7H,8-9H2,1-3H3.
What are the key properties of N-cyano-4-methyl-N-(3-methylbut-2-enyl)-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide?
N-cyano-4-methyl-N-(3-methylbut-2-enyl)-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 298.31 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-4-methyl-N-(3-methylbut-2-enyl)-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 172553324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).