2-hexyl-2-methyl-N-(3,3,3-trifluoropropyl)octanamide

C18H34F3NO — CID 174357462

IUPAC2-hexyl-2-methyl-N-(3,3,3-trifluoropropyl)octanamide
SMILESCCCCCCC(C)(CCCCCC)C(=O)NCCC(F)(F)F
InChIInChI=1S/C18H34F3NO/c1-4-6-8-10-12-17(3,13-11-9-7-5-2)16(23)22-15-14-18(19,20)21/h4-15H2,1-3H3,(H,22,23)
InChIKeyIQWFNTPVAXVGIZ-UHFFFAOYSA-N
MW337.47 g/mol
LogP6.00
Rot. Bonds13

About 2-hexyl-2-methyl-N-(3,3,3-trifluoropropyl)octanamide

2-hexyl-2-methyl-N-(3,3,3-trifluoropropyl)octanamide (PubChem CID 174357462) has the molecular formula C18H34F3NO and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-hexyl-2-methyl-N-(3,3,3-trifluoropropyl)octanamide.

Molecular Properties

Compound Name2-hexyl-2-methyl-N-(3,3,3-trifluoropropyl)octanamide
PubChem CID174357462
Molecular FormulaC18H34F3NO
Molecular Weight337.47 g/mol
Exact Mass337.26
IUPAC Name2-hexyl-2-methyl-N-(3,3,3-trifluoropropyl)octanamide
SMILESCCCCCCC(C)(CCCCCC)C(=O)NCCC(F)(F)F
InChIInChI=1S/C18H34F3NO/c1-4-6-8-10-12-17(3,13-11-9-7-5-2)16(23)22-15-14-18(19,20)21/h4-15H2,1-3H3,(H,22,23)
InChIKeyIQWFNTPVAXVGIZ-UHFFFAOYSA-N
XLogP6.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.47
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hexyl-2-methyl-N-(3,3,3-trifluoropropyl)octanamide?
The IUPAC name of 2-hexyl-2-methyl-N-(3,3,3-trifluoropropyl)octanamide (CID 174357462) is 2-hexyl-2-methyl-N-(3,3,3-trifluoropropyl)octanamide.
What is the SMILES notation for 2-hexyl-2-methyl-N-(3,3,3-trifluoropropyl)octanamide?
The canonical SMILES for 2-hexyl-2-methyl-N-(3,3,3-trifluoropropyl)octanamide is CCCCCCC(C)(CCCCCC)C(=O)NCCC(F)(F)F.
What is the InChIKey of 2-hexyl-2-methyl-N-(3,3,3-trifluoropropyl)octanamide?
The InChIKey is IQWFNTPVAXVGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34F3NO/c1-4-6-8-10-12-17(3,13-11-9-7-5-2)16(23)22-15-14-18(19,20)21/h4-15H2,1-3H3,(H,22,23).
What are the key properties of 2-hexyl-2-methyl-N-(3,3,3-trifluoropropyl)octanamide?
2-hexyl-2-methyl-N-(3,3,3-trifluoropropyl)octanamide has a molecular weight of 337.47 g/mol, XLogP of 6.00, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-2-methyl-N-(3,3,3-trifluoropropyl)octanamide is sourced from PubChem (CID 174357462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).