N-[(S)-cyano(naphthalen-2-yl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide

C17H13F3N2O — CID 101368629

IUPACN-[(S)-cyano(naphthalen-2-yl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)C(F)(F)F)[C@H](C#N)c1ccc2ccccc2c1
InChIInChI=1S/C17H13F3N2O/c1-2-9-22(16(23)17(18,19)20)15(11-21)14-8-7-12-5-3-4-6-13(12)10-14/h2-8,10,15H,1,9H2/t15-/m1/s1
InChIKeyCWKRAFOUIWCYDF-OAHLLOKOSA-N
MW318.30 g/mol
LogP3.98
Rot. Bonds4

About N-[(S)-cyano(naphthalen-2-yl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide

N-[(S)-cyano(naphthalen-2-yl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide (PubChem CID 101368629) has the molecular formula C17H13F3N2O and a molecular weight of 318.30 g/mol. Its IUPAC name is N-[(S)-cyano(naphthalen-2-yl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide.

Molecular Properties

Compound NameN-[(S)-cyano(naphthalen-2-yl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
PubChem CID101368629
Molecular FormulaC17H13F3N2O
Molecular Weight318.30 g/mol
Exact Mass318.10
IUPAC NameN-[(S)-cyano(naphthalen-2-yl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)C(F)(F)F)[C@H](C#N)c1ccc2ccccc2c1
InChIInChI=1S/C17H13F3N2O/c1-2-9-22(16(23)17(18,19)20)15(11-21)14-8-7-12-5-3-4-6-13(12)10-14/h2-8,10,15H,1,9H2/t15-/m1/s1
InChIKeyCWKRAFOUIWCYDF-OAHLLOKOSA-N
XLogP3.98
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 53.98
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

(E)-N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 15983822
(E)-N-benzyl-3-(4-cyanophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 147687503
N-[Cyano(2-naphthyl)methyl]-N-allyltrifluoroacetamide
CID 9797056
N-(alpha-Cyano-4-methylbenzyl)-N-allyltrifluoroacetamide
CID 23566329
N-(alpha-Cyano-2-methylbenzyl)-N-allyltrifluoroacetamide
CID 59412393
N-[cyano(naphthalen-1-yl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
CID 60036344
N-[2-(cyclohexen-1-yl)-1-naphthalen-2-ylethyl]-2,2,2-trifluoroacetamide
CID 49858887
N-[(S)-cyano-(3-methylphenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
CID 11173584
N-benzyl-N-[(R)-cyano(cyclohexyl)methyl]-2,2,2-trifluoroacetamide
CID 11484148
N-benzyl-N-[cyano(cyclohexyl)methyl]-2,2,2-trifluoroacetamide
CID 72979439
N-[cyano-(3-methylphenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
CID 85424327
N-[(4-tert-butylphenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
CID 85428369

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyano(naphthalen-2-yl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide?
The IUPAC name of N-[(S)-cyano(naphthalen-2-yl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide (CID 101368629) is N-[(S)-cyano(naphthalen-2-yl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide.
What is the SMILES notation for N-[(S)-cyano(naphthalen-2-yl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide?
The canonical SMILES for N-[(S)-cyano(naphthalen-2-yl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide is C=CCN(C(=O)C(F)(F)F)[C@H](C#N)c1ccc2ccccc2c1.
What is the InChIKey of N-[(S)-cyano(naphthalen-2-yl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide?
The InChIKey is CWKRAFOUIWCYDF-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H13F3N2O/c1-2-9-22(16(23)17(18,19)20)15(11-21)14-8-7-12-5-3-4-6-13(12)10-14/h2-8,10,15H,1,9H2/t15-/m1/s1.
What are the key properties of N-[(S)-cyano(naphthalen-2-yl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide?
N-[(S)-cyano(naphthalen-2-yl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide has a molecular weight of 318.30 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyano(naphthalen-2-yl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide is sourced from PubChem (CID 101368629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).