2-methyl-N-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-2-yl]propanamide

C12H18F3NO — CID 126663489

IUPAC2-methyl-N-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-2-yl]propanamide
SMILESC/C(=C\C=C/C(C)NC(=O)C(C)C)C(F)(F)F
InChIInChI=1S/C12H18F3NO/c1-8(2)11(17)16-10(4)7-5-6-9(3)12(13,14)15/h5-8,10H,1-4H3,(H,16,17)/b7-5-,9-6+
InChIKeyYESSFRTXXOXHBA-XCZNYUDNSA-N
MW249.28 g/mol
LogP3.21
Rot. Bonds4

About 2-methyl-N-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-2-yl]propanamide

2-methyl-N-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-2-yl]propanamide (PubChem CID 126663489) has the molecular formula C12H18F3NO and a molecular weight of 249.28 g/mol. Its IUPAC name is 2-methyl-N-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-2-yl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-2-yl]propanamide
PubChem CID126663489
Molecular FormulaC12H18F3NO
Molecular Weight249.28 g/mol
Exact Mass249.13
IUPAC Name2-methyl-N-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-2-yl]propanamide
SMILESC/C(=C\C=C/C(C)NC(=O)C(C)C)C(F)(F)F
InChIInChI=1S/C12H18F3NO/c1-8(2)11(17)16-10(4)7-5-6-9(3)12(13,14)15/h5-8,10H,1-4H3,(H,16,17)/b7-5-,9-6+
InChIKeyYESSFRTXXOXHBA-XCZNYUDNSA-N
XLogP3.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-2-yl]propanamide?
The IUPAC name of 2-methyl-N-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-2-yl]propanamide (CID 126663489) is 2-methyl-N-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-2-yl]propanamide.
What is the SMILES notation for 2-methyl-N-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-2-yl]propanamide?
The canonical SMILES for 2-methyl-N-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-2-yl]propanamide is C/C(=C\C=C/C(C)NC(=O)C(C)C)C(F)(F)F.
What is the InChIKey of 2-methyl-N-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-2-yl]propanamide?
The InChIKey is YESSFRTXXOXHBA-XCZNYUDNSA-N. The full InChI is InChI=1S/C12H18F3NO/c1-8(2)11(17)16-10(4)7-5-6-9(3)12(13,14)15/h5-8,10H,1-4H3,(H,16,17)/b7-5-,9-6+.
What are the key properties of 2-methyl-N-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-2-yl]propanamide?
2-methyl-N-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-2-yl]propanamide has a molecular weight of 249.28 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-2-yl]propanamide is sourced from PubChem (CID 126663489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).