N-[3-cyano-4-(dimethylamino)phenyl]-2,2,2-trifluoro-N-methylacetamide

C12H12F3N3O — CID 91677367

IUPACN-[3-cyano-4-(dimethylamino)phenyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(C)c1ccc(N(C)C(=O)C(F)(F)F)cc1C#N
InChIInChI=1S/C12H12F3N3O/c1-17(2)10-5-4-9(6-8(10)7-16)18(3)11(19)12(13,14)15/h4-6H,1-3H3
InChIKeyFVDPBESEBWVCCQ-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.15
Rot. Bonds2

About N-[3-cyano-4-(dimethylamino)phenyl]-2,2,2-trifluoro-N-methylacetamide

N-[3-cyano-4-(dimethylamino)phenyl]-2,2,2-trifluoro-N-methylacetamide (PubChem CID 91677367) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is N-[3-cyano-4-(dimethylamino)phenyl]-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

Compound NameN-[3-cyano-4-(dimethylamino)phenyl]-2,2,2-trifluoro-N-methylacetamide
PubChem CID91677367
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC NameN-[3-cyano-4-(dimethylamino)phenyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(C)c1ccc(N(C)C(=O)C(F)(F)F)cc1C#N
InChIInChI=1S/C12H12F3N3O/c1-17(2)10-5-4-9(6-8(10)7-16)18(3)11(19)12(13,14)15/h4-6H,1-3H3
InChIKeyFVDPBESEBWVCCQ-UHFFFAOYSA-N
XLogP2.15
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyano-4-morpholin-4-ylphenyl)-2,2,2-trifluoro-N-methylacetamide
CID 91677372
N-(3-cyanophenyl)-2,2,2-trifluoro-N-methylacetamide
CID 55209867
N-[4-(dimethylamino)phenyl]-2,2,2-trifluoro-N-methylacetamide
CID 91720800
prop-2-ynyl 2-(dimethylamino)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 91677294
N-(3-chloro-4-fluorophenyl)-2,2,2-trifluoro-N-methylacetamide
CID 115190199
2,2,2-trifluoro-N-methyl-N-(2-methyl-3H-benzimidazol-5-yl)acetamide
CID 115190207
N-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
CID 141070134
2,2,2-trifluoro-N-(3-methoxyphenyl)-N-methylacetamide
CID 64593233
N-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoro-N-methylacetamide
CID 91681069
1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylthiourea
CID 88904021
1-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1,3-dimethylurea
CID 154296957
2,2,2-trifluoro-N-methyl-N-(2,3,4-trimethylphenyl)acetamide
CID 115190221

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(dimethylamino)phenyl]-2,2,2-trifluoro-N-methylacetamide?
The IUPAC name of N-[3-cyano-4-(dimethylamino)phenyl]-2,2,2-trifluoro-N-methylacetamide (CID 91677367) is N-[3-cyano-4-(dimethylamino)phenyl]-2,2,2-trifluoro-N-methylacetamide.
What is the SMILES notation for N-[3-cyano-4-(dimethylamino)phenyl]-2,2,2-trifluoro-N-methylacetamide?
The canonical SMILES for N-[3-cyano-4-(dimethylamino)phenyl]-2,2,2-trifluoro-N-methylacetamide is CN(C)c1ccc(N(C)C(=O)C(F)(F)F)cc1C#N.
What is the InChIKey of N-[3-cyano-4-(dimethylamino)phenyl]-2,2,2-trifluoro-N-methylacetamide?
The InChIKey is FVDPBESEBWVCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-17(2)10-5-4-9(6-8(10)7-16)18(3)11(19)12(13,14)15/h4-6H,1-3H3.
What are the key properties of N-[3-cyano-4-(dimethylamino)phenyl]-2,2,2-trifluoro-N-methylacetamide?
N-[3-cyano-4-(dimethylamino)phenyl]-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 271.24 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-(dimethylamino)phenyl]-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 91677367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).