4,4,4-trifluoro-N-(1-methoxy-4-methylpentan-3-yl)-3-methylbut-2-enamide

C12H20F3NO2 — CID 123766645

IUPAC4,4,4-trifluoro-N-(1-methoxy-4-methylpentan-3-yl)-3-methylbut-2-enamide
SMILESCOCCC(NC(=O)C=C(C)C(F)(F)F)C(C)C
InChIInChI=1S/C12H20F3NO2/c1-8(2)10(5-6-18-4)16-11(17)7-9(3)12(13,14)15/h7-8,10H,5-6H2,1-4H3,(H,16,17)
InChIKeyXVFNCXWSGIHRPN-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.67
Rot. Bonds6

About 4,4,4-trifluoro-N-(1-methoxy-4-methylpentan-3-yl)-3-methylbut-2-enamide

4,4,4-trifluoro-N-(1-methoxy-4-methylpentan-3-yl)-3-methylbut-2-enamide (PubChem CID 123766645) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-(1-methoxy-4-methylpentan-3-yl)-3-methylbut-2-enamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-(1-methoxy-4-methylpentan-3-yl)-3-methylbut-2-enamide
PubChem CID123766645
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC Name4,4,4-trifluoro-N-(1-methoxy-4-methylpentan-3-yl)-3-methylbut-2-enamide
SMILESCOCCC(NC(=O)C=C(C)C(F)(F)F)C(C)C
InChIInChI=1S/C12H20F3NO2/c1-8(2)10(5-6-18-4)16-11(17)7-9(3)12(13,14)15/h7-8,10H,5-6H2,1-4H3,(H,16,17)
InChIKeyXVFNCXWSGIHRPN-UHFFFAOYSA-N
XLogP2.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-N-(1-methoxy-4-methylpentan-3-yl)-3-methylbut-2-enamide?
The IUPAC name of 4,4,4-trifluoro-N-(1-methoxy-4-methylpentan-3-yl)-3-methylbut-2-enamide (CID 123766645) is 4,4,4-trifluoro-N-(1-methoxy-4-methylpentan-3-yl)-3-methylbut-2-enamide.
What is the SMILES notation for 4,4,4-trifluoro-N-(1-methoxy-4-methylpentan-3-yl)-3-methylbut-2-enamide?
The canonical SMILES for 4,4,4-trifluoro-N-(1-methoxy-4-methylpentan-3-yl)-3-methylbut-2-enamide is COCCC(NC(=O)C=C(C)C(F)(F)F)C(C)C.
What is the InChIKey of 4,4,4-trifluoro-N-(1-methoxy-4-methylpentan-3-yl)-3-methylbut-2-enamide?
The InChIKey is XVFNCXWSGIHRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2/c1-8(2)10(5-6-18-4)16-11(17)7-9(3)12(13,14)15/h7-8,10H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 4,4,4-trifluoro-N-(1-methoxy-4-methylpentan-3-yl)-3-methylbut-2-enamide?
4,4,4-trifluoro-N-(1-methoxy-4-methylpentan-3-yl)-3-methylbut-2-enamide has a molecular weight of 267.29 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-(1-methoxy-4-methylpentan-3-yl)-3-methylbut-2-enamide is sourced from PubChem (CID 123766645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).