2-cyano-N-(1,1,1-trifluoro-3-methylbutan-2-yl)acetamide

C8H11F3N2O — CID 118690450

IUPAC2-cyano-N-(1,1,1-trifluoro-3-methylbutan-2-yl)acetamide
SMILESCC(C)C(NC(=O)CC#N)C(F)(F)F
InChIInChI=1S/C8H11F3N2O/c1-5(2)7(8(9,10)11)13-6(14)3-4-12/h5,7H,3H2,1-2H3,(H,13,14)
InChIKeyRRDOAAQMWJFNMN-UHFFFAOYSA-N
MW208.18 g/mol
LogP1.60
Rot. Bonds3

About 2-cyano-N-(1,1,1-trifluoro-3-methylbutan-2-yl)acetamide

2-cyano-N-(1,1,1-trifluoro-3-methylbutan-2-yl)acetamide (PubChem CID 118690450) has the molecular formula C8H11F3N2O and a molecular weight of 208.18 g/mol. Its IUPAC name is 2-cyano-N-(1,1,1-trifluoro-3-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-cyano-N-(1,1,1-trifluoro-3-methylbutan-2-yl)acetamide
PubChem CID118690450
Molecular FormulaC8H11F3N2O
Molecular Weight208.18 g/mol
Exact Mass208.08
IUPAC Name2-cyano-N-(1,1,1-trifluoro-3-methylbutan-2-yl)acetamide
SMILESCC(C)C(NC(=O)CC#N)C(F)(F)F
InChIInChI=1S/C8H11F3N2O/c1-5(2)7(8(9,10)11)13-6(14)3-4-12/h5,7H,3H2,1-2H3,(H,13,14)
InChIKeyRRDOAAQMWJFNMN-UHFFFAOYSA-N
XLogP1.60
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(1,1,1-trifluoro-3-methylbutan-2-yl)acetamide?
The IUPAC name of 2-cyano-N-(1,1,1-trifluoro-3-methylbutan-2-yl)acetamide (CID 118690450) is 2-cyano-N-(1,1,1-trifluoro-3-methylbutan-2-yl)acetamide.
What is the SMILES notation for 2-cyano-N-(1,1,1-trifluoro-3-methylbutan-2-yl)acetamide?
The canonical SMILES for 2-cyano-N-(1,1,1-trifluoro-3-methylbutan-2-yl)acetamide is CC(C)C(NC(=O)CC#N)C(F)(F)F.
What is the InChIKey of 2-cyano-N-(1,1,1-trifluoro-3-methylbutan-2-yl)acetamide?
The InChIKey is RRDOAAQMWJFNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O/c1-5(2)7(8(9,10)11)13-6(14)3-4-12/h5,7H,3H2,1-2H3,(H,13,14).
What are the key properties of 2-cyano-N-(1,1,1-trifluoro-3-methylbutan-2-yl)acetamide?
2-cyano-N-(1,1,1-trifluoro-3-methylbutan-2-yl)acetamide has a molecular weight of 208.18 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(1,1,1-trifluoro-3-methylbutan-2-yl)acetamide is sourced from PubChem (CID 118690450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).