(2S)-2-hydroxy-N-methoxy-N-methyl-5-(trifluoromethyl)octa-4,7-dienamide

C11H16F3NO3 — CID 91193960

IUPAC(2S)-2-hydroxy-N-methoxy-N-methyl-5-(trifluoromethyl)octa-4,7-dienamide
SMILESC=CCC(=CC[C@H](O)C(=O)N(C)OC)C(F)(F)F
InChIInChI=1S/C11H16F3NO3/c1-4-5-8(11(12,13)14)6-7-9(16)10(17)15(2)18-3/h4,6,9,16H,1,5,7H2,2-3H3/t9-/m0/s1
InChIKeyPDXYRWVCPYFWMP-VIFPVBQESA-N
MW267.25 g/mol
LogP1.82
Rot. Bonds6

About (2S)-2-hydroxy-N-methoxy-N-methyl-5-(trifluoromethyl)octa-4,7-dienamide

(2S)-2-hydroxy-N-methoxy-N-methyl-5-(trifluoromethyl)octa-4,7-dienamide (PubChem CID 91193960) has the molecular formula C11H16F3NO3 and a molecular weight of 267.25 g/mol. Its IUPAC name is (2S)-2-hydroxy-N-methoxy-N-methyl-5-(trifluoromethyl)octa-4,7-dienamide.

Molecular Properties

Compound Name(2S)-2-hydroxy-N-methoxy-N-methyl-5-(trifluoromethyl)octa-4,7-dienamide
PubChem CID91193960
Molecular FormulaC11H16F3NO3
Molecular Weight267.25 g/mol
Exact Mass267.11
IUPAC Name(2S)-2-hydroxy-N-methoxy-N-methyl-5-(trifluoromethyl)octa-4,7-dienamide
SMILESC=CCC(=CC[C@H](O)C(=O)N(C)OC)C(F)(F)F
InChIInChI=1S/C11H16F3NO3/c1-4-5-8(11(12,13)14)6-7-9(16)10(17)15(2)18-3/h4,6,9,16H,1,5,7H2,2-3H3/t9-/m0/s1
InChIKeyPDXYRWVCPYFWMP-VIFPVBQESA-N
XLogP1.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-N-methoxy-N-methyl-5-(trifluoromethyl)octa-4,7-dienamide?
The IUPAC name of (2S)-2-hydroxy-N-methoxy-N-methyl-5-(trifluoromethyl)octa-4,7-dienamide (CID 91193960) is (2S)-2-hydroxy-N-methoxy-N-methyl-5-(trifluoromethyl)octa-4,7-dienamide.
What is the SMILES notation for (2S)-2-hydroxy-N-methoxy-N-methyl-5-(trifluoromethyl)octa-4,7-dienamide?
The canonical SMILES for (2S)-2-hydroxy-N-methoxy-N-methyl-5-(trifluoromethyl)octa-4,7-dienamide is C=CCC(=CC[C@H](O)C(=O)N(C)OC)C(F)(F)F.
What is the InChIKey of (2S)-2-hydroxy-N-methoxy-N-methyl-5-(trifluoromethyl)octa-4,7-dienamide?
The InChIKey is PDXYRWVCPYFWMP-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16F3NO3/c1-4-5-8(11(12,13)14)6-7-9(16)10(17)15(2)18-3/h4,6,9,16H,1,5,7H2,2-3H3/t9-/m0/s1.
What are the key properties of (2S)-2-hydroxy-N-methoxy-N-methyl-5-(trifluoromethyl)octa-4,7-dienamide?
(2S)-2-hydroxy-N-methoxy-N-methyl-5-(trifluoromethyl)octa-4,7-dienamide has a molecular weight of 267.25 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-N-methoxy-N-methyl-5-(trifluoromethyl)octa-4,7-dienamide is sourced from PubChem (CID 91193960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).