2-(cyanomethyl)-3,3,3-trifluoropropanamide

C5H5F3N2O — CID 154464043

IUPAC2-(cyanomethyl)-3,3,3-trifluoropropanamide
SMILESN#CCC(C(N)=O)C(F)(F)F
InChIInChI=1S/C5H5F3N2O/c6-5(7,8)3(1-2-9)4(10)11/h3H,1H2,(H2,10,11)
InChIKeyAATUYMDTIFXIDE-UHFFFAOYSA-N
MW166.10 g/mol
LogP0.56
Rot. Bonds2

About 2-(cyanomethyl)-3,3,3-trifluoropropanamide

2-(cyanomethyl)-3,3,3-trifluoropropanamide (PubChem CID 154464043) has the molecular formula C5H5F3N2O and a molecular weight of 166.10 g/mol. Its IUPAC name is 2-(cyanomethyl)-3,3,3-trifluoropropanamide.

Molecular Properties

Compound Name2-(cyanomethyl)-3,3,3-trifluoropropanamide
PubChem CID154464043
Molecular FormulaC5H5F3N2O
Molecular Weight166.10 g/mol
Exact Mass166.04
IUPAC Name2-(cyanomethyl)-3,3,3-trifluoropropanamide
SMILESN#CCC(C(N)=O)C(F)(F)F
InChIInChI=1S/C5H5F3N2O/c6-5(7,8)3(1-2-9)4(10)11/h3H,1H2,(H2,10,11)
InChIKeyAATUYMDTIFXIDE-UHFFFAOYSA-N
XLogP0.56
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.10
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-3,3,3-trifluoropropanamide?
The IUPAC name of 2-(cyanomethyl)-3,3,3-trifluoropropanamide (CID 154464043) is 2-(cyanomethyl)-3,3,3-trifluoropropanamide.
What is the SMILES notation for 2-(cyanomethyl)-3,3,3-trifluoropropanamide?
The canonical SMILES for 2-(cyanomethyl)-3,3,3-trifluoropropanamide is N#CCC(C(N)=O)C(F)(F)F.
What is the InChIKey of 2-(cyanomethyl)-3,3,3-trifluoropropanamide?
The InChIKey is AATUYMDTIFXIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N2O/c6-5(7,8)3(1-2-9)4(10)11/h3H,1H2,(H2,10,11).
What are the key properties of 2-(cyanomethyl)-3,3,3-trifluoropropanamide?
2-(cyanomethyl)-3,3,3-trifluoropropanamide has a molecular weight of 166.10 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)-3,3,3-trifluoropropanamide is sourced from PubChem (CID 154464043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).