N-(2,2-dimethylbut-3-enyl)-3,3,3-trifluoropropanamide

C9H14F3NO — CID 123242738

IUPACN-(2,2-dimethylbut-3-enyl)-3,3,3-trifluoropropanamide
SMILESC=CC(C)(C)CNC(=O)CC(F)(F)F
InChIInChI=1S/C9H14F3NO/c1-4-8(2,3)6-13-7(14)5-9(10,11)12/h4H,1,5-6H2,2-3H3,(H,13,14)
InChIKeyVRQOFLXVGLLKIT-UHFFFAOYSA-N
MW209.21 g/mol
LogP2.27
Rot. Bonds4

About N-(2,2-dimethylbut-3-enyl)-3,3,3-trifluoropropanamide

N-(2,2-dimethylbut-3-enyl)-3,3,3-trifluoropropanamide (PubChem CID 123242738) has the molecular formula C9H14F3NO and a molecular weight of 209.21 g/mol. Its IUPAC name is N-(2,2-dimethylbut-3-enyl)-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-(2,2-dimethylbut-3-enyl)-3,3,3-trifluoropropanamide
PubChem CID123242738
Molecular FormulaC9H14F3NO
Molecular Weight209.21 g/mol
Exact Mass209.10
IUPAC NameN-(2,2-dimethylbut-3-enyl)-3,3,3-trifluoropropanamide
SMILESC=CC(C)(C)CNC(=O)CC(F)(F)F
InChIInChI=1S/C9H14F3NO/c1-4-8(2,3)6-13-7(14)5-9(10,11)12/h4H,1,5-6H2,2-3H3,(H,13,14)
InChIKeyVRQOFLXVGLLKIT-UHFFFAOYSA-N
XLogP2.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylbut-3-enyl)-3,3,3-trifluoropropanamide?
The IUPAC name of N-(2,2-dimethylbut-3-enyl)-3,3,3-trifluoropropanamide (CID 123242738) is N-(2,2-dimethylbut-3-enyl)-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-(2,2-dimethylbut-3-enyl)-3,3,3-trifluoropropanamide?
The canonical SMILES for N-(2,2-dimethylbut-3-enyl)-3,3,3-trifluoropropanamide is C=CC(C)(C)CNC(=O)CC(F)(F)F.
What is the InChIKey of N-(2,2-dimethylbut-3-enyl)-3,3,3-trifluoropropanamide?
The InChIKey is VRQOFLXVGLLKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO/c1-4-8(2,3)6-13-7(14)5-9(10,11)12/h4H,1,5-6H2,2-3H3,(H,13,14).
What are the key properties of N-(2,2-dimethylbut-3-enyl)-3,3,3-trifluoropropanamide?
N-(2,2-dimethylbut-3-enyl)-3,3,3-trifluoropropanamide has a molecular weight of 209.21 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylbut-3-enyl)-3,3,3-trifluoropropanamide is sourced from PubChem (CID 123242738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).