N-(trifluoromethyl)prop-2-enamide

C4H4F3NO — CID 87555952

IUPACN-(trifluoromethyl)prop-2-enamide
SMILESC=CC(=O)NC(F)(F)F
InChIInChI=1S/C4H4F3NO/c1-2-3(9)8-4(5,6)7/h2H,1H2,(H,8,9)
InChIKeyBLFYXUKBYXNYCO-UHFFFAOYSA-N
MW139.08 g/mol
LogP0.81
Rot. Bonds1

About N-(trifluoromethyl)prop-2-enamide

N-(trifluoromethyl)prop-2-enamide (PubChem CID 87555952) has the molecular formula C4H4F3NO and a molecular weight of 139.08 g/mol. Its IUPAC name is N-(trifluoromethyl)prop-2-enamide.

Molecular Properties

Compound NameN-(trifluoromethyl)prop-2-enamide
PubChem CID87555952
Molecular FormulaC4H4F3NO
Molecular Weight139.08 g/mol
Exact Mass139.02
IUPAC NameN-(trifluoromethyl)prop-2-enamide
SMILESC=CC(=O)NC(F)(F)F
InChIInChI=1S/C4H4F3NO/c1-2-3(9)8-4(5,6)7/h2H,1H2,(H,8,9)
InChIKeyBLFYXUKBYXNYCO-UHFFFAOYSA-N
XLogP0.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.08
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(trifluoromethyl)prop-2-enamide?
The IUPAC name of N-(trifluoromethyl)prop-2-enamide (CID 87555952) is N-(trifluoromethyl)prop-2-enamide.
What is the SMILES notation for N-(trifluoromethyl)prop-2-enamide?
The canonical SMILES for N-(trifluoromethyl)prop-2-enamide is C=CC(=O)NC(F)(F)F.
What is the InChIKey of N-(trifluoromethyl)prop-2-enamide?
The InChIKey is BLFYXUKBYXNYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F3NO/c1-2-3(9)8-4(5,6)7/h2H,1H2,(H,8,9).
What are the key properties of N-(trifluoromethyl)prop-2-enamide?
N-(trifluoromethyl)prop-2-enamide has a molecular weight of 139.08 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(trifluoromethyl)prop-2-enamide is sourced from PubChem (CID 87555952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).