N-[(E)-4,4,4-trifluorobut-2-enyl]octanamide

C12H20F3NO — CID 71534603

IUPACN-[(E)-4,4,4-trifluorobut-2-enyl]octanamide
SMILESCCCCCCCC(=O)NC/C=C/C(F)(F)F
InChIInChI=1S/C12H20F3NO/c1-2-3-4-5-6-8-11(17)16-10-7-9-12(13,14)15/h7,9H,2-6,8,10H2,1H3,(H,16,17)/b9-7+
InChIKeyFOXCTNXXNUKALL-VQHVLOKHSA-N
MW251.29 g/mol
LogP3.58
Rot. Bonds8

About N-[(E)-4,4,4-trifluorobut-2-enyl]octanamide

N-[(E)-4,4,4-trifluorobut-2-enyl]octanamide (PubChem CID 71534603) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is N-[(E)-4,4,4-trifluorobut-2-enyl]octanamide.

Molecular Properties

Compound NameN-[(E)-4,4,4-trifluorobut-2-enyl]octanamide
PubChem CID71534603
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC NameN-[(E)-4,4,4-trifluorobut-2-enyl]octanamide
SMILESCCCCCCCC(=O)NC/C=C/C(F)(F)F
InChIInChI=1S/C12H20F3NO/c1-2-3-4-5-6-8-11(17)16-10-7-9-12(13,14)15/h7,9H,2-6,8,10H2,1H3,(H,16,17)/b9-7+
InChIKeyFOXCTNXXNUKALL-VQHVLOKHSA-N
XLogP3.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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N-Allylstearamide
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N-allyl nonadecafluoro-1-decanamide
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CID 88666803
N-[(Z)-4,4-difluoronon-2-enyl]nonanamide
CID 89722038
N-(4,4-difluoronon-2-enyl)nonanamide
CID 123726190
N-(4,4,4-trifluorobutyl)octanamide
CID 140309094
N-[(Z)-4,4-difluoronon-2-enyl]nonanamide;ethane
CID 144641608
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CID 162387423
N-[(E)-2-fluoropent-2-enyl]octanamide
CID 166884626

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4,4,4-trifluorobut-2-enyl]octanamide?
The IUPAC name of N-[(E)-4,4,4-trifluorobut-2-enyl]octanamide (CID 71534603) is N-[(E)-4,4,4-trifluorobut-2-enyl]octanamide.
What is the SMILES notation for N-[(E)-4,4,4-trifluorobut-2-enyl]octanamide?
The canonical SMILES for N-[(E)-4,4,4-trifluorobut-2-enyl]octanamide is CCCCCCCC(=O)NC/C=C/C(F)(F)F.
What is the InChIKey of N-[(E)-4,4,4-trifluorobut-2-enyl]octanamide?
The InChIKey is FOXCTNXXNUKALL-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H20F3NO/c1-2-3-4-5-6-8-11(17)16-10-7-9-12(13,14)15/h7,9H,2-6,8,10H2,1H3,(H,16,17)/b9-7+.
What are the key properties of N-[(E)-4,4,4-trifluorobut-2-enyl]octanamide?
N-[(E)-4,4,4-trifluorobut-2-enyl]octanamide has a molecular weight of 251.29 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4,4,4-trifluorobut-2-enyl]octanamide is sourced from PubChem (CID 71534603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).