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

C13H11F3N2O — CID 101030032

IUPACN-[(R)-cyano(phenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)C(F)(F)F)[C@@H](C#N)c1ccccc1
InChIInChI=1S/C13H11F3N2O/c1-2-8-18(12(19)13(14,15)16)11(9-17)10-6-4-3-5-7-10/h2-7,11H,1,8H2/t11-/m0/s1
InChIKeyMGDCWPSRBODTQI-NSHDSACASA-N
MW268.24 g/mol
LogP2.83
Rot. Bonds4

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

N-[(R)-cyano(phenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide (PubChem CID 101030032) has the molecular formula C13H11F3N2O and a molecular weight of 268.24 g/mol. Its IUPAC name is N-[(R)-cyano(phenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide.

Molecular Properties

Compound NameN-[(R)-cyano(phenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
PubChem CID101030032
Molecular FormulaC13H11F3N2O
Molecular Weight268.24 g/mol
Exact Mass268.08
IUPAC NameN-[(R)-cyano(phenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)C(F)(F)F)[C@@H](C#N)c1ccccc1
InChIInChI=1S/C13H11F3N2O/c1-2-8-18(12(19)13(14,15)16)11(9-17)10-6-4-3-5-7-10/h2-7,11H,1,8H2/t11-/m0/s1
InChIKeyMGDCWPSRBODTQI-NSHDSACASA-N
XLogP2.83
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 52.83
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

Tebutam
CID 92299
1-(4-Benzylpiperazin-1-yl)-2,2,2-trifluoroethan-1-one
CID 5216003
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
3-{[2-oxo-5-(trifluoromethyl)-1(2H)-pyridinyl]methyl}benzonitrile
CID 2746452
N-Benzyl-2,2,2-trifluoroethanimidic acid
CID 230121
2,2,2-trifluoro-N-(1-phenylethyl)acetamide
CID 529470
2-cyano-N-((4-fluorophenyl)methyl)acetamide
CID 4183587
2-cyano-N-(1-phenylethyl)acetamide
CID 5006670
N-benzyl-N-methylacetamide
CID 4578210
N-Trifluoroacetyldeoxyephedrine
CID 4601088
N-(3-chloropropyl)-N-[cyano(phenyl)methyl]acetamide
CID 3115820

Frequently Asked Questions

What is the IUPAC name of N-[(R)-cyano(phenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide?
The IUPAC name of N-[(R)-cyano(phenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide (CID 101030032) is N-[(R)-cyano(phenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide.
What is the SMILES notation for N-[(R)-cyano(phenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide?
The canonical SMILES for N-[(R)-cyano(phenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide is C=CCN(C(=O)C(F)(F)F)[C@@H](C#N)c1ccccc1.
What is the InChIKey of N-[(R)-cyano(phenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide?
The InChIKey is MGDCWPSRBODTQI-NSHDSACASA-N. The full InChI is InChI=1S/C13H11F3N2O/c1-2-8-18(12(19)13(14,15)16)11(9-17)10-6-4-3-5-7-10/h2-7,11H,1,8H2/t11-/m0/s1.
What are the key properties of N-[(R)-cyano(phenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide?
N-[(R)-cyano(phenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide has a molecular weight of 268.24 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-cyano(phenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide is sourced from PubChem (CID 101030032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).