3,3,4,4,4-pentafluoro-2-methylidenebutanamide

C5H4F5NO — CID 87269833

IUPAC3,3,4,4,4-pentafluoro-2-methylidenebutanamide
SMILESC=C(C(N)=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H4F5NO/c1-2(3(11)12)4(6,7)5(8,9)10/h1H2,(H2,11,12)
InChIKeyMDCCKGKSIIWVPW-UHFFFAOYSA-N
MW189.08 g/mol
LogP1.23
Rot. Bonds2

About 3,3,4,4,4-pentafluoro-2-methylidenebutanamide

3,3,4,4,4-pentafluoro-2-methylidenebutanamide (PubChem CID 87269833) has the molecular formula C5H4F5NO and a molecular weight of 189.08 g/mol. Its IUPAC name is 3,3,4,4,4-pentafluoro-2-methylidenebutanamide.

Molecular Properties

Compound Name3,3,4,4,4-pentafluoro-2-methylidenebutanamide
PubChem CID87269833
Molecular FormulaC5H4F5NO
Molecular Weight189.08 g/mol
Exact Mass189.02
IUPAC Name3,3,4,4,4-pentafluoro-2-methylidenebutanamide
SMILESC=C(C(N)=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H4F5NO/c1-2(3(11)12)4(6,7)5(8,9)10/h1H2,(H2,11,12)
InChIKeyMDCCKGKSIIWVPW-UHFFFAOYSA-N
XLogP1.23
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.08
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,4-pentafluoro-2-methylidenebutanamide?
The IUPAC name of 3,3,4,4,4-pentafluoro-2-methylidenebutanamide (CID 87269833) is 3,3,4,4,4-pentafluoro-2-methylidenebutanamide.
What is the SMILES notation for 3,3,4,4,4-pentafluoro-2-methylidenebutanamide?
The canonical SMILES for 3,3,4,4,4-pentafluoro-2-methylidenebutanamide is C=C(C(N)=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,4-pentafluoro-2-methylidenebutanamide?
The InChIKey is MDCCKGKSIIWVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F5NO/c1-2(3(11)12)4(6,7)5(8,9)10/h1H2,(H2,11,12).
What are the key properties of 3,3,4,4,4-pentafluoro-2-methylidenebutanamide?
3,3,4,4,4-pentafluoro-2-methylidenebutanamide has a molecular weight of 189.08 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,4-pentafluoro-2-methylidenebutanamide is sourced from PubChem (CID 87269833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).