N-(3,3-difluoro-2-hydroxypropyl)hexa-2,4-dienamide

C9H13F2NO2 — CID 103770311

IUPACN-(3,3-difluoro-2-hydroxypropyl)hexa-2,4-dienamide
SMILESCC=CC=CC(=O)NCC(O)C(F)F
InChIInChI=1S/C9H13F2NO2/c1-2-3-4-5-8(14)12-6-7(13)9(10)11/h2-5,7,9,13H,6H2,1H3,(H,12,14)
InChIKeyVLZXCKZGSUJKRB-UHFFFAOYSA-N
MW205.20 g/mol
LogP0.86
Rot. Bonds5

About N-(3,3-difluoro-2-hydroxypropyl)hexa-2,4-dienamide

N-(3,3-difluoro-2-hydroxypropyl)hexa-2,4-dienamide (PubChem CID 103770311) has the molecular formula C9H13F2NO2 and a molecular weight of 205.20 g/mol. Its IUPAC name is N-(3,3-difluoro-2-hydroxypropyl)hexa-2,4-dienamide.

Molecular Properties

Compound NameN-(3,3-difluoro-2-hydroxypropyl)hexa-2,4-dienamide
PubChem CID103770311
Molecular FormulaC9H13F2NO2
Molecular Weight205.20 g/mol
Exact Mass205.09
IUPAC NameN-(3,3-difluoro-2-hydroxypropyl)hexa-2,4-dienamide
SMILESCC=CC=CC(=O)NCC(O)C(F)F
InChIInChI=1S/C9H13F2NO2/c1-2-3-4-5-8(14)12-6-7(13)9(10)11/h2-5,7,9,13H,6H2,1H3,(H,12,14)
InChIKeyVLZXCKZGSUJKRB-UHFFFAOYSA-N
XLogP0.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.20
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluoro-2-hydroxypropyl)hexa-2,4-dienamide?
The IUPAC name of N-(3,3-difluoro-2-hydroxypropyl)hexa-2,4-dienamide (CID 103770311) is N-(3,3-difluoro-2-hydroxypropyl)hexa-2,4-dienamide.
What is the SMILES notation for N-(3,3-difluoro-2-hydroxypropyl)hexa-2,4-dienamide?
The canonical SMILES for N-(3,3-difluoro-2-hydroxypropyl)hexa-2,4-dienamide is CC=CC=CC(=O)NCC(O)C(F)F.
What is the InChIKey of N-(3,3-difluoro-2-hydroxypropyl)hexa-2,4-dienamide?
The InChIKey is VLZXCKZGSUJKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO2/c1-2-3-4-5-8(14)12-6-7(13)9(10)11/h2-5,7,9,13H,6H2,1H3,(H,12,14).
What are the key properties of N-(3,3-difluoro-2-hydroxypropyl)hexa-2,4-dienamide?
N-(3,3-difluoro-2-hydroxypropyl)hexa-2,4-dienamide has a molecular weight of 205.20 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluoro-2-hydroxypropyl)hexa-2,4-dienamide is sourced from PubChem (CID 103770311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).