N-[cyano-(2-methylphenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide

C14H13F3N2O — CID 59412393

IUPACN-[cyano-(2-methylphenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)C(F)(F)F)C(C#N)c1ccccc1C
InChIInChI=1S/C14H13F3N2O/c1-3-8-19(13(20)14(15,16)17)12(9-18)11-7-5-4-6-10(11)2/h3-7,12H,1,8H2,2H3
InChIKeyWBZRQZJVUDXTDJ-UHFFFAOYSA-N
MW282.27 g/mol
LogP3.14
Rot. Bonds4

About N-[cyano-(2-methylphenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide

N-[cyano-(2-methylphenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide (PubChem CID 59412393) has the molecular formula C14H13F3N2O and a molecular weight of 282.27 g/mol. Its IUPAC name is N-[cyano-(2-methylphenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide.

Molecular Properties

Compound NameN-[cyano-(2-methylphenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
PubChem CID59412393
Molecular FormulaC14H13F3N2O
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC NameN-[cyano-(2-methylphenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)C(F)(F)F)C(C#N)c1ccccc1C
InChIInChI=1S/C14H13F3N2O/c1-3-8-19(13(20)14(15,16)17)12(9-18)11-7-5-4-6-10(11)2/h3-7,12H,1,8H2,2H3
InChIKeyWBZRQZJVUDXTDJ-UHFFFAOYSA-N
XLogP3.14
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 53.14
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

N-benzyl-2,2,2-trifluoro-N-methylacetamide
CID 563406
1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl]ethan-1-one
CID 10357373
2-[(2-Oxo-4-pentyl-1-pyridinyl)methyl]benzonitrile
CID 127054018
2,2,2-trifluoro-N-(1-phenylethyl)acetamide
CID 529470
2-(Trifluoroacetyl)-1,2,3,4-tetrahydroisoquinoline
CID 615216
2-cyano-N-(1-phenylethyl)acetamide
CID 5006670
N-Trifluoroacetyldeoxyephedrine
CID 4601088
N-(3-chloropropyl)-N-[cyano(phenyl)methyl]acetamide
CID 3115820
2,2,2-trifluoro-N-methyl-N-(1-phenyl-4-pyrrolidin-1-ylbut-2-ynyl)acetamide
CID 44330911
2-hex-4-ynoyl-1H-isoquinoline-1-carbonitrile
CID 3243821
2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 2946092
N-Methyl-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide
CID 22660933

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(2-methylphenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide?
The IUPAC name of N-[cyano-(2-methylphenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide (CID 59412393) is N-[cyano-(2-methylphenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide.
What is the SMILES notation for N-[cyano-(2-methylphenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide?
The canonical SMILES for N-[cyano-(2-methylphenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide is C=CCN(C(=O)C(F)(F)F)C(C#N)c1ccccc1C.
What is the InChIKey of N-[cyano-(2-methylphenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide?
The InChIKey is WBZRQZJVUDXTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O/c1-3-8-19(13(20)14(15,16)17)12(9-18)11-7-5-4-6-10(11)2/h3-7,12H,1,8H2,2H3.
What are the key properties of N-[cyano-(2-methylphenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide?
N-[cyano-(2-methylphenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide has a molecular weight of 282.27 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(2-methylphenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide is sourced from PubChem (CID 59412393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).