N-(1-cyanoethyl)-3,3,3-trifluoropropanamide

C6H7F3N2O — CID 61121432

IUPACN-(1-cyanoethyl)-3,3,3-trifluoropropanamide
SMILESCC(C#N)NC(=O)CC(F)(F)F
InChIInChI=1S/C6H7F3N2O/c1-4(3-10)11-5(12)2-6(7,8)9/h4H,2H2,1H3,(H,11,12)
InChIKeyVCPJBFZJNNEFQY-UHFFFAOYSA-N
MW180.13 g/mol
LogP0.97
Rot. Bonds2

About N-(1-cyanoethyl)-3,3,3-trifluoropropanamide

N-(1-cyanoethyl)-3,3,3-trifluoropropanamide (PubChem CID 61121432) has the molecular formula C6H7F3N2O and a molecular weight of 180.13 g/mol. Its IUPAC name is N-(1-cyanoethyl)-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-(1-cyanoethyl)-3,3,3-trifluoropropanamide
PubChem CID61121432
Molecular FormulaC6H7F3N2O
Molecular Weight180.13 g/mol
Exact Mass180.05
IUPAC NameN-(1-cyanoethyl)-3,3,3-trifluoropropanamide
SMILESCC(C#N)NC(=O)CC(F)(F)F
InChIInChI=1S/C6H7F3N2O/c1-4(3-10)11-5(12)2-6(7,8)9/h4H,2H2,1H3,(H,11,12)
InChIKeyVCPJBFZJNNEFQY-UHFFFAOYSA-N
XLogP0.97
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.13
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanoethyl)-3,3,3-trifluoropropanamide?
The IUPAC name of N-(1-cyanoethyl)-3,3,3-trifluoropropanamide (CID 61121432) is N-(1-cyanoethyl)-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-(1-cyanoethyl)-3,3,3-trifluoropropanamide?
The canonical SMILES for N-(1-cyanoethyl)-3,3,3-trifluoropropanamide is CC(C#N)NC(=O)CC(F)(F)F.
What is the InChIKey of N-(1-cyanoethyl)-3,3,3-trifluoropropanamide?
The InChIKey is VCPJBFZJNNEFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N2O/c1-4(3-10)11-5(12)2-6(7,8)9/h4H,2H2,1H3,(H,11,12).
What are the key properties of N-(1-cyanoethyl)-3,3,3-trifluoropropanamide?
N-(1-cyanoethyl)-3,3,3-trifluoropropanamide has a molecular weight of 180.13 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanoethyl)-3,3,3-trifluoropropanamide is sourced from PubChem (CID 61121432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).