N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]acetamide

C11H9F3N2O — CID 154645549

IUPACN-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C11H9F3N2O/c1-7(17)16-6-9-3-2-8(5-15)4-10(9)11(12,13)14/h2-4H,6H2,1H3,(H,16,17)
InChIKeyVQNACGXWJLIIRS-UHFFFAOYSA-N
MW242.20 g/mol
LogP2.21
Rot. Bonds2

About N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]acetamide

N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 154645549) has the molecular formula C11H9F3N2O and a molecular weight of 242.20 g/mol. Its IUPAC name is N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID154645549
Molecular FormulaC11H9F3N2O
Molecular Weight242.20 g/mol
Exact Mass242.07
IUPAC NameN-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C11H9F3N2O/c1-7(17)16-6-9-3-2-8(5-15)4-10(9)11(12,13)14/h2-4H,6H2,1H3,(H,16,17)
InChIKeyVQNACGXWJLIIRS-UHFFFAOYSA-N
XLogP2.21
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[4-cyano-2-(trifluoromethyl)phenyl]acetate
CID 171028603
4-(bromomethyl)-3-(trifluoromethyl)benzonitrile
CID 58827160
N-[4-cyano-2-(trifluoromethyl)phenyl]propanamide
CID 60705592
4-cyano-N-methyl-2-(trifluoromethyl)benzamide
CID 58243803
N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
CID 67493454
ethyl N-[4-cyano-2-(trifluoromethyl)phenyl]carbamate
CID 64591088
4-(3-oxobutoxy)-3-(trifluoromethyl)benzonitrile
CID 115468237
N-[4-cyano-2-(trifluoromethyl)phenyl]-4-hydroxypentanamide
CID 79192157
methyl 5-cyano-2-(trifluoromethyl)benzoate
CID 71060125
4-(5-oxohexoxy)-3-(trifluoromethyl)benzonitrile
CID 115468246
N-[4-cyano-2-(trifluoromethyl)phenyl]-2-(methylamino)propanamide
CID 62637842
4-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-2-methylbutanamide
CID 80543421

Frequently Asked Questions

What is the IUPAC name of N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]acetamide (CID 154645549) is N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]acetamide is CC(=O)NCc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is VQNACGXWJLIIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O/c1-7(17)16-6-9-3-2-8(5-15)4-10(9)11(12,13)14/h2-4H,6H2,1H3,(H,16,17).
What are the key properties of N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]acetamide?
N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 242.20 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 154645549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).