N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyanoacetamide

C12H8F6N2O — CID 87974393

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyanoacetamide
SMILESN#CCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H8F6N2O/c13-11(14,15)8-3-7(6-20-10(21)1-2-19)4-9(5-8)12(16,17)18/h3-5H,1,6H2,(H,20,21)
InChIKeyVLUMRMFVBOGABG-UHFFFAOYSA-N
MW310.20 g/mol
LogP3.25
Rot. Bonds3

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyanoacetamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyanoacetamide (PubChem CID 87974393) has the molecular formula C12H8F6N2O and a molecular weight of 310.20 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyanoacetamide
PubChem CID87974393
Molecular FormulaC12H8F6N2O
Molecular Weight310.20 g/mol
Exact Mass310.05
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyanoacetamide
SMILESN#CCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H8F6N2O/c13-11(14,15)8-3-7(6-20-10(21)1-2-19)4-9(5-8)12(16,17)18/h3-5H,1,6H2,(H,20,21)
InChIKeyVLUMRMFVBOGABG-UHFFFAOYSA-N
XLogP3.25
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyano-N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]acetamide
CID 99830862
N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]butanediamide
CID 143135379
2-cyano-N-[(4-fluorophenyl)methyl]acetamide
CID 4183587
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 153344454
2-amino-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 58597427
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylsulfanylacetamide
CID 11474857
sodium;N-benzyl-2-cyanoacetamide;hydride
CID 173433462
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methoxyurea
CID 166182708
N-[3-[(2-cyanoacetyl)amino]propyl]-4-(trifluoromethyl)benzamide
CID 108924365
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(dimethylamino)benzamide
CID 59913441
N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 20717935
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 20717933

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyanoacetamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyanoacetamide (CID 87974393) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyanoacetamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyanoacetamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyanoacetamide is N#CCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyanoacetamide?
The InChIKey is VLUMRMFVBOGABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6N2O/c13-11(14,15)8-3-7(6-20-10(21)1-2-19)4-9(5-8)12(16,17)18/h3-5H,1,6H2,(H,20,21).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyanoacetamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyanoacetamide has a molecular weight of 310.20 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyanoacetamide is sourced from PubChem (CID 87974393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).