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

C12H11F3N2O2 — CID 168522088

IUPAC2-cyano-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]acetamide
SMILESCc1ccc(NC(=O)CC#N)c(OCC(F)(F)F)c1
InChIInChI=1S/C12H11F3N2O2/c1-8-2-3-9(17-11(18)4-5-16)10(6-8)19-7-12(13,14)15/h2-3,6H,4,7H2,1H3,(H,17,18)
InChIKeyKBRGAOXKAANILQ-UHFFFAOYSA-N
MW272.23 g/mol
LogP2.79
Rot. Bonds4

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

2-cyano-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]acetamide (PubChem CID 168522088) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is 2-cyano-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]acetamide
PubChem CID168522088
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name2-cyano-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]acetamide
SMILESCc1ccc(NC(=O)CC#N)c(OCC(F)(F)F)c1
InChIInChI=1S/C12H11F3N2O2/c1-8-2-3-9(17-11(18)4-5-16)10(6-8)19-7-12(13,14)15/h2-3,6H,4,7H2,1H3,(H,17,18)
InChIKeyKBRGAOXKAANILQ-UHFFFAOYSA-N
XLogP2.79
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyano-N-[2-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 168520948
4-amino-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]butanamide
CID 119302270
2-(2-methoxyethylamino)-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]acetamide;hydrochloride
CID 119746938
4-acetamido-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 60575123
2-(1-hydroxycyclohexyl)-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 111331984
3-methoxy-4-methyl-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 60575314
N'-[1-(2-cyanoethyl)pyrazol-3-yl]-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]oxamide
CID 100767955
3-(2-aminophenyl)-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]propanamide;hydrochloride
CID 120609694
2-cyano-N-(2,5-dimethylphenyl)acetamide
CID 2360619
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
CID 60575311
N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-3-phenylprop-2-enamide
CID 76869273
1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]urea
CID 111474236

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]acetamide?
The IUPAC name of 2-cyano-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]acetamide (CID 168522088) is 2-cyano-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]acetamide.
What is the SMILES notation for 2-cyano-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]acetamide?
The canonical SMILES for 2-cyano-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]acetamide is Cc1ccc(NC(=O)CC#N)c(OCC(F)(F)F)c1.
What is the InChIKey of 2-cyano-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]acetamide?
The InChIKey is KBRGAOXKAANILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c1-8-2-3-9(17-11(18)4-5-16)10(6-8)19-7-12(13,14)15/h2-3,6H,4,7H2,1H3,(H,17,18).
What are the key properties of 2-cyano-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]acetamide?
2-cyano-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]acetamide has a molecular weight of 272.23 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]acetamide is sourced from PubChem (CID 168522088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).