N-[(S)-cyano-(4-methylphenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide

C14H13F3N2O — CID 101368631

IUPACN-[(S)-cyano-(4-methylphenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)C(F)(F)F)[C@H](C#N)c1ccc(C)cc1
InChIInChI=1S/C14H13F3N2O/c1-3-8-19(13(20)14(15,16)17)12(9-18)11-6-4-10(2)5-7-11/h3-7,12H,1,8H2,2H3/t12-/m1/s1
InChIKeyFWSJGEAXUPMZKM-GFCCVEGCSA-N
MW282.27 g/mol
LogP3.14
Rot. Bonds4

About N-[(S)-cyano-(4-methylphenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide

N-[(S)-cyano-(4-methylphenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide (PubChem CID 101368631) has the molecular formula C14H13F3N2O and a molecular weight of 282.27 g/mol. Its IUPAC name is N-[(S)-cyano-(4-methylphenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide.

Molecular Properties

Compound NameN-[(S)-cyano-(4-methylphenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
PubChem CID101368631
Molecular FormulaC14H13F3N2O
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC NameN-[(S)-cyano-(4-methylphenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)C(F)(F)F)[C@H](C#N)c1ccc(C)cc1
InChIInChI=1S/C14H13F3N2O/c1-3-8-19(13(20)14(15,16)17)12(9-18)11-6-4-10(2)5-7-11/h3-7,12H,1,8H2,2H3/t12-/m1/s1
InChIKeyFWSJGEAXUPMZKM-GFCCVEGCSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyano-(4-methylphenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide?
The IUPAC name of N-[(S)-cyano-(4-methylphenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide (CID 101368631) is N-[(S)-cyano-(4-methylphenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide.
What is the SMILES notation for N-[(S)-cyano-(4-methylphenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide?
The canonical SMILES for N-[(S)-cyano-(4-methylphenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide is C=CCN(C(=O)C(F)(F)F)[C@H](C#N)c1ccc(C)cc1.
What is the InChIKey of N-[(S)-cyano-(4-methylphenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide?
The InChIKey is FWSJGEAXUPMZKM-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H13F3N2O/c1-3-8-19(13(20)14(15,16)17)12(9-18)11-6-4-10(2)5-7-11/h3-7,12H,1,8H2,2H3/t12-/m1/s1.
What are the key properties of N-[(S)-cyano-(4-methylphenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide?
N-[(S)-cyano-(4-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-[(S)-cyano-(4-methylphenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide is sourced from PubChem (CID 101368631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).