3,3,3-trifluoro-N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]propanamide

C16H23F4NO3 — CID 176700400

IUPAC3,3,3-trifluoro-N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]propanamide
SMILESC=C(F)/C=C(/OCCOCCNC(=O)CC(F)(F)F)C(=C)C(C)C
InChIInChI=1S/C16H23F4NO3/c1-11(2)13(4)14(9-12(3)17)24-8-7-23-6-5-21-15(22)10-16(18,19)20/h9,11H,3-8,10H2,1-2H3,(H,21,22)/b14-9+
InChIKeyJUUUFXVISQHAGE-NTEUORMPSA-N
MW353.36 g/mol
LogP3.67
Rot. Bonds11

About 3,3,3-trifluoro-N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]propanamide

3,3,3-trifluoro-N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]propanamide (PubChem CID 176700400) has the molecular formula C16H23F4NO3 and a molecular weight of 353.36 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]propanamide
PubChem CID176700400
Molecular FormulaC16H23F4NO3
Molecular Weight353.36 g/mol
Exact Mass353.16
IUPAC Name3,3,3-trifluoro-N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]propanamide
SMILESC=C(F)/C=C(/OCCOCCNC(=O)CC(F)(F)F)C(=C)C(C)C
InChIInChI=1S/C16H23F4NO3/c1-11(2)13(4)14(9-12(3)17)24-8-7-23-6-5-21-15(22)10-16(18,19)20/h9,11H,3-8,10H2,1-2H3,(H,21,22)/b14-9+
InChIKeyJUUUFXVISQHAGE-NTEUORMPSA-N
XLogP3.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]propanamide?
The IUPAC name of 3,3,3-trifluoro-N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]propanamide (CID 176700400) is 3,3,3-trifluoro-N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]propanamide is C=C(F)/C=C(/OCCOCCNC(=O)CC(F)(F)F)C(=C)C(C)C.
What is the InChIKey of 3,3,3-trifluoro-N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]propanamide?
The InChIKey is JUUUFXVISQHAGE-NTEUORMPSA-N. The full InChI is InChI=1S/C16H23F4NO3/c1-11(2)13(4)14(9-12(3)17)24-8-7-23-6-5-21-15(22)10-16(18,19)20/h9,11H,3-8,10H2,1-2H3,(H,21,22)/b14-9+.
What are the key properties of 3,3,3-trifluoro-N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]propanamide?
3,3,3-trifluoro-N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]propanamide has a molecular weight of 353.36 g/mol, XLogP of 3.67, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]propanamide is sourced from PubChem (CID 176700400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).