N-[(4-tert-butylphenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide

C17H19F3N2O — CID 85428369

IUPACN-[(4-tert-butylphenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)C(F)(F)F)C(C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H19F3N2O/c1-5-10-22(15(23)17(18,19)20)14(11-21)12-6-8-13(9-7-12)16(2,3)4/h5-9,14H,1,10H2,2-4H3
InChIKeyUQYCIZBYOYLRSV-UHFFFAOYSA-N
MW324.35 g/mol
LogP4.13
Rot. Bonds4

About N-[(4-tert-butylphenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide

N-[(4-tert-butylphenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide (PubChem CID 85428369) has the molecular formula C17H19F3N2O and a molecular weight of 324.35 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
PubChem CID85428369
Molecular FormulaC17H19F3N2O
Molecular Weight324.35 g/mol
Exact Mass324.14
IUPAC NameN-[(4-tert-butylphenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)C(F)(F)F)C(C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H19F3N2O/c1-5-10-22(15(23)17(18,19)20)14(11-21)12-6-8-13(9-7-12)16(2,3)4/h5-9,14H,1,10H2,2-4H3
InChIKeyUQYCIZBYOYLRSV-UHFFFAOYSA-N
XLogP4.13
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

US11214540, Example 71
CID 155138994
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CID 172433184
N-methyl-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide
CID 60628873
N-[Cyano(2-naphthyl)methyl]-N-allyltrifluoroacetamide
CID 9797056
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CID 10199246
N-(alpha-Cyano-4-methylbenzyl)-N-allyltrifluoroacetamide
CID 23566329
N-(alpha-Cyano-2-methylbenzyl)-N-allyltrifluoroacetamide
CID 59412393
N-benzyl-N-(1-cyano-2,2-dimethylpropyl)-2,2,2-trifluoroacetamide
CID 60036339
N-[1-(4-tert-butylphenyl)-3,3,3-trifluoropropyl]acetamide
CID 141766017
Fenproporex N-TFA
CID 91752747
(alphaS)-alpha-[Allyl(trifluoroacetyl)amino]benzeneacetonitrile
CID 9881832

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide?
The IUPAC name of N-[(4-tert-butylphenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide (CID 85428369) is N-[(4-tert-butylphenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide?
The canonical SMILES for N-[(4-tert-butylphenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide is C=CCN(C(=O)C(F)(F)F)C(C#N)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide?
The InChIKey is UQYCIZBYOYLRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O/c1-5-10-22(15(23)17(18,19)20)14(11-21)12-6-8-13(9-7-12)16(2,3)4/h5-9,14H,1,10H2,2-4H3.
What are the key properties of N-[(4-tert-butylphenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide?
N-[(4-tert-butylphenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide has a molecular weight of 324.35 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide is sourced from PubChem (CID 85428369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).