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

C9H13F2NO2 — CID 104858148

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

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

N-(2,2-difluoro-3-hydroxypropyl)hexa-2,4-dienamide (PubChem CID 104858148) has the molecular formula C9H13F2NO2 and a molecular weight of 205.20 g/mol. Its IUPAC name is N-(2,2-difluoro-3-hydroxypropyl)hexa-2,4-dienamide.

Molecular Properties

Compound NameN-(2,2-difluoro-3-hydroxypropyl)hexa-2,4-dienamide
PubChem CID104858148
Molecular FormulaC9H13F2NO2
Molecular Weight205.20 g/mol
Exact Mass205.09
IUPAC NameN-(2,2-difluoro-3-hydroxypropyl)hexa-2,4-dienamide
SMILESCC=CC=CC(=O)NCC(F)(F)CO
InChIInChI=1S/C9H13F2NO2/c1-2-3-4-5-8(14)12-6-9(10,11)7-13/h2-5,13H,6-7H2,1H3,(H,12,14)
InChIKeyNZMKIILATAQNFR-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-(2,2-difluoro-3-hydroxypropyl)hexa-2,4-dienamide?
The IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)hexa-2,4-dienamide (CID 104858148) is N-(2,2-difluoro-3-hydroxypropyl)hexa-2,4-dienamide.
What is the SMILES notation for N-(2,2-difluoro-3-hydroxypropyl)hexa-2,4-dienamide?
The canonical SMILES for N-(2,2-difluoro-3-hydroxypropyl)hexa-2,4-dienamide is CC=CC=CC(=O)NCC(F)(F)CO.
What is the InChIKey of N-(2,2-difluoro-3-hydroxypropyl)hexa-2,4-dienamide?
The InChIKey is NZMKIILATAQNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO2/c1-2-3-4-5-8(14)12-6-9(10,11)7-13/h2-5,13H,6-7H2,1H3,(H,12,14).
What are the key properties of N-(2,2-difluoro-3-hydroxypropyl)hexa-2,4-dienamide?
N-(2,2-difluoro-3-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-(2,2-difluoro-3-hydroxypropyl)hexa-2,4-dienamide is sourced from PubChem (CID 104858148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).