3,3,3-trifluoro-N-(5-hydroxy-4-methylpentyl)propanamide

C9H16F3NO2 — CID 103862031

IUPAC3,3,3-trifluoro-N-(5-hydroxy-4-methylpentyl)propanamide
SMILESCC(CO)CCCNC(=O)CC(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-7(6-14)3-2-4-13-8(15)5-9(10,11)12/h7,14H,2-6H2,1H3,(H,13,15)
InChIKeyVABXWZYIJPAEAM-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.46
Rot. Bonds6

About 3,3,3-trifluoro-N-(5-hydroxy-4-methylpentyl)propanamide

3,3,3-trifluoro-N-(5-hydroxy-4-methylpentyl)propanamide (PubChem CID 103862031) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-(5-hydroxy-4-methylpentyl)propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-(5-hydroxy-4-methylpentyl)propanamide
PubChem CID103862031
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Name3,3,3-trifluoro-N-(5-hydroxy-4-methylpentyl)propanamide
SMILESCC(CO)CCCNC(=O)CC(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-7(6-14)3-2-4-13-8(15)5-9(10,11)12/h7,14H,2-6H2,1H3,(H,13,15)
InChIKeyVABXWZYIJPAEAM-UHFFFAOYSA-N
XLogP1.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3,3,3-trifluoro-N-(5-hydroxy-4-methylpentyl)propanamide?
The IUPAC name of 3,3,3-trifluoro-N-(5-hydroxy-4-methylpentyl)propanamide (CID 103862031) is 3,3,3-trifluoro-N-(5-hydroxy-4-methylpentyl)propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-(5-hydroxy-4-methylpentyl)propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-(5-hydroxy-4-methylpentyl)propanamide is CC(CO)CCCNC(=O)CC(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N-(5-hydroxy-4-methylpentyl)propanamide?
The InChIKey is VABXWZYIJPAEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-7(6-14)3-2-4-13-8(15)5-9(10,11)12/h7,14H,2-6H2,1H3,(H,13,15).
What are the key properties of 3,3,3-trifluoro-N-(5-hydroxy-4-methylpentyl)propanamide?
3,3,3-trifluoro-N-(5-hydroxy-4-methylpentyl)propanamide has a molecular weight of 227.23 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-(5-hydroxy-4-methylpentyl)propanamide is sourced from PubChem (CID 103862031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).