3,4,4-trifluoro-2-methylidenebutanamide

C5H6F3NO — CID 174655935

IUPAC3,4,4-trifluoro-2-methylidenebutanamide
SMILESC=C(C(N)=O)C(F)C(F)F
InChIInChI=1S/C5H6F3NO/c1-2(5(9)10)3(6)4(7)8/h3-4H,1H2,(H2,9,10)
InChIKeyPGEYHYKESIGEQI-UHFFFAOYSA-N
MW153.10 g/mol
LogP0.63
Rot. Bonds3

About 3,4,4-trifluoro-2-methylidenebutanamide

3,4,4-trifluoro-2-methylidenebutanamide (PubChem CID 174655935) has the molecular formula C5H6F3NO and a molecular weight of 153.10 g/mol. Its IUPAC name is 3,4,4-trifluoro-2-methylidenebutanamide.

Molecular Properties

Compound Name3,4,4-trifluoro-2-methylidenebutanamide
PubChem CID174655935
Molecular FormulaC5H6F3NO
Molecular Weight153.10 g/mol
Exact Mass153.04
IUPAC Name3,4,4-trifluoro-2-methylidenebutanamide
SMILESC=C(C(N)=O)C(F)C(F)F
InChIInChI=1S/C5H6F3NO/c1-2(5(9)10)3(6)4(7)8/h3-4H,1H2,(H2,9,10)
InChIKeyPGEYHYKESIGEQI-UHFFFAOYSA-N
XLogP0.63
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.10
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,4-trifluoro-2-methylidenebutanamide?
The IUPAC name of 3,4,4-trifluoro-2-methylidenebutanamide (CID 174655935) is 3,4,4-trifluoro-2-methylidenebutanamide.
What is the SMILES notation for 3,4,4-trifluoro-2-methylidenebutanamide?
The canonical SMILES for 3,4,4-trifluoro-2-methylidenebutanamide is C=C(C(N)=O)C(F)C(F)F.
What is the InChIKey of 3,4,4-trifluoro-2-methylidenebutanamide?
The InChIKey is PGEYHYKESIGEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3NO/c1-2(5(9)10)3(6)4(7)8/h3-4H,1H2,(H2,9,10).
What are the key properties of 3,4,4-trifluoro-2-methylidenebutanamide?
3,4,4-trifluoro-2-methylidenebutanamide has a molecular weight of 153.10 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trifluoro-2-methylidenebutanamide is sourced from PubChem (CID 174655935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).