N-tert-butyl-2-(trifluoromethyl)prop-2-enamide

C8H12F3NO — CID 59409522

IUPACN-tert-butyl-2-(trifluoromethyl)prop-2-enamide
SMILESC=C(C(=O)NC(C)(C)C)C(F)(F)F
InChIInChI=1S/C8H12F3NO/c1-5(8(9,10)11)6(13)12-7(2,3)4/h1H2,2-4H3,(H,12,13)
InChIKeyZSPLONPVQKOGRJ-UHFFFAOYSA-N
MW195.18 g/mol
LogP2.02
Rot. Bonds1

About N-tert-butyl-2-(trifluoromethyl)prop-2-enamide

N-tert-butyl-2-(trifluoromethyl)prop-2-enamide (PubChem CID 59409522) has the molecular formula C8H12F3NO and a molecular weight of 195.18 g/mol. Its IUPAC name is N-tert-butyl-2-(trifluoromethyl)prop-2-enamide.

Molecular Properties

Compound NameN-tert-butyl-2-(trifluoromethyl)prop-2-enamide
PubChem CID59409522
Molecular FormulaC8H12F3NO
Molecular Weight195.18 g/mol
Exact Mass195.09
IUPAC NameN-tert-butyl-2-(trifluoromethyl)prop-2-enamide
SMILESC=C(C(=O)NC(C)(C)C)C(F)(F)F
InChIInChI=1S/C8H12F3NO/c1-5(8(9,10)11)6(13)12-7(2,3)4/h1H2,2-4H3,(H,12,13)
InChIKeyZSPLONPVQKOGRJ-UHFFFAOYSA-N
XLogP2.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 52.02
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 N-tert-butyl-2-(trifluoromethyl)prop-2-enamide?
The IUPAC name of N-tert-butyl-2-(trifluoromethyl)prop-2-enamide (CID 59409522) is N-tert-butyl-2-(trifluoromethyl)prop-2-enamide.
What is the SMILES notation for N-tert-butyl-2-(trifluoromethyl)prop-2-enamide?
The canonical SMILES for N-tert-butyl-2-(trifluoromethyl)prop-2-enamide is C=C(C(=O)NC(C)(C)C)C(F)(F)F.
What is the InChIKey of N-tert-butyl-2-(trifluoromethyl)prop-2-enamide?
The InChIKey is ZSPLONPVQKOGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO/c1-5(8(9,10)11)6(13)12-7(2,3)4/h1H2,2-4H3,(H,12,13).
What are the key properties of N-tert-butyl-2-(trifluoromethyl)prop-2-enamide?
N-tert-butyl-2-(trifluoromethyl)prop-2-enamide has a molecular weight of 195.18 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(trifluoromethyl)prop-2-enamide is sourced from PubChem (CID 59409522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).