N-(1-cyanobutan-2-yl)-2,2,2-trifluoroacetamide

C7H9F3N2O — CID 62647587

IUPACN-(1-cyanobutan-2-yl)-2,2,2-trifluoroacetamide
SMILESCCC(CC#N)NC(=O)C(F)(F)F
InChIInChI=1S/C7H9F3N2O/c1-2-5(3-4-11)12-6(13)7(8,9)10/h5H,2-3H2,1H3,(H,12,13)
InChIKeyFTIWUFNZKLWHSH-UHFFFAOYSA-N
MW194.16 g/mol
LogP1.36
Rot. Bonds3

About N-(1-cyanobutan-2-yl)-2,2,2-trifluoroacetamide

N-(1-cyanobutan-2-yl)-2,2,2-trifluoroacetamide (PubChem CID 62647587) has the molecular formula C7H9F3N2O and a molecular weight of 194.16 g/mol. Its IUPAC name is N-(1-cyanobutan-2-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(1-cyanobutan-2-yl)-2,2,2-trifluoroacetamide
PubChem CID62647587
Molecular FormulaC7H9F3N2O
Molecular Weight194.16 g/mol
Exact Mass194.07
IUPAC NameN-(1-cyanobutan-2-yl)-2,2,2-trifluoroacetamide
SMILESCCC(CC#N)NC(=O)C(F)(F)F
InChIInChI=1S/C7H9F3N2O/c1-2-5(3-4-11)12-6(13)7(8,9)10/h5H,2-3H2,1H3,(H,12,13)
InChIKeyFTIWUFNZKLWHSH-UHFFFAOYSA-N
XLogP1.36
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.16
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanobutan-2-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(1-cyanobutan-2-yl)-2,2,2-trifluoroacetamide (CID 62647587) is N-(1-cyanobutan-2-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(1-cyanobutan-2-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(1-cyanobutan-2-yl)-2,2,2-trifluoroacetamide is CCC(CC#N)NC(=O)C(F)(F)F.
What is the InChIKey of N-(1-cyanobutan-2-yl)-2,2,2-trifluoroacetamide?
The InChIKey is FTIWUFNZKLWHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2O/c1-2-5(3-4-11)12-6(13)7(8,9)10/h5H,2-3H2,1H3,(H,12,13).
What are the key properties of N-(1-cyanobutan-2-yl)-2,2,2-trifluoroacetamide?
N-(1-cyanobutan-2-yl)-2,2,2-trifluoroacetamide has a molecular weight of 194.16 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanobutan-2-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 62647587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).