4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butanamide

C6H5F6NO — CID 156812522

IUPAC4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butanamide
SMILESC=C(C(N)=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H5F6NO/c1-2(4(13)14)3(5(7,8)9)6(10,11)12/h3H,1H2,(H2,13,14)
InChIKeyFAXXMLLBGXYUDE-UHFFFAOYSA-N
MW221.10 g/mol
LogP1.77
Rot. Bonds2

About 4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butanamide

4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butanamide (PubChem CID 156812522) has the molecular formula C6H5F6NO and a molecular weight of 221.10 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butanamide
PubChem CID156812522
Molecular FormulaC6H5F6NO
Molecular Weight221.10 g/mol
Exact Mass221.03
IUPAC Name4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butanamide
SMILESC=C(C(N)=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H5F6NO/c1-2(4(13)14)3(5(7,8)9)6(10,11)12/h3H,1H2,(H2,13,14)
InChIKeyFAXXMLLBGXYUDE-UHFFFAOYSA-N
XLogP1.77
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.10
LogP ≤ 51.77
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 4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butanamide?
The IUPAC name of 4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butanamide (CID 156812522) is 4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butanamide.
What is the SMILES notation for 4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butanamide?
The canonical SMILES for 4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butanamide is C=C(C(N)=O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butanamide?
The InChIKey is FAXXMLLBGXYUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F6NO/c1-2(4(13)14)3(5(7,8)9)6(10,11)12/h3H,1H2,(H2,13,14).
What are the key properties of 4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butanamide?
4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butanamide has a molecular weight of 221.10 g/mol, XLogP of 1.77, 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-2-methylidene-3-(trifluoromethyl)butanamide is sourced from PubChem (CID 156812522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).