4,4,4-trifluoro-3-methyl-N-prop-2-ynylbut-2-enamide

C8H8F3NO — CID 123979615

IUPAC4,4,4-trifluoro-3-methyl-N-prop-2-ynylbut-2-enamide
SMILESC#CCNC(=O)C=C(C)C(F)(F)F
InChIInChI=1S/C8H8F3NO/c1-3-4-12-7(13)5-6(2)8(9,10)11/h1,5H,4H2,2H3,(H,12,13)
InChIKeyRQRDFDBABVVDSA-UHFFFAOYSA-N
MW191.15 g/mol
LogP1.24
Rot. Bonds2

About 4,4,4-trifluoro-3-methyl-N-prop-2-ynylbut-2-enamide

4,4,4-trifluoro-3-methyl-N-prop-2-ynylbut-2-enamide (PubChem CID 123979615) has the molecular formula C8H8F3NO and a molecular weight of 191.15 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-methyl-N-prop-2-ynylbut-2-enamide.

Molecular Properties

Compound Name4,4,4-trifluoro-3-methyl-N-prop-2-ynylbut-2-enamide
PubChem CID123979615
Molecular FormulaC8H8F3NO
Molecular Weight191.15 g/mol
Exact Mass191.06
IUPAC Name4,4,4-trifluoro-3-methyl-N-prop-2-ynylbut-2-enamide
SMILESC#CCNC(=O)C=C(C)C(F)(F)F
InChIInChI=1S/C8H8F3NO/c1-3-4-12-7(13)5-6(2)8(9,10)11/h1,5H,4H2,2H3,(H,12,13)
InChIKeyRQRDFDBABVVDSA-UHFFFAOYSA-N
XLogP1.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.15
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-methyl-N-prop-2-ynylbut-2-enamide?
The IUPAC name of 4,4,4-trifluoro-3-methyl-N-prop-2-ynylbut-2-enamide (CID 123979615) is 4,4,4-trifluoro-3-methyl-N-prop-2-ynylbut-2-enamide.
What is the SMILES notation for 4,4,4-trifluoro-3-methyl-N-prop-2-ynylbut-2-enamide?
The canonical SMILES for 4,4,4-trifluoro-3-methyl-N-prop-2-ynylbut-2-enamide is C#CCNC(=O)C=C(C)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-methyl-N-prop-2-ynylbut-2-enamide?
The InChIKey is RQRDFDBABVVDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO/c1-3-4-12-7(13)5-6(2)8(9,10)11/h1,5H,4H2,2H3,(H,12,13).
What are the key properties of 4,4,4-trifluoro-3-methyl-N-prop-2-ynylbut-2-enamide?
4,4,4-trifluoro-3-methyl-N-prop-2-ynylbut-2-enamide has a molecular weight of 191.15 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-methyl-N-prop-2-ynylbut-2-enamide is sourced from PubChem (CID 123979615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).