N-(2-hydroxy-2,4-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide

C12H22F3NO3 — CID 66180680

IUPACN-(2-hydroxy-2,4-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCC(C)CC(C)(O)CNC(=O)CCOCC(F)(F)F
InChIInChI=1S/C12H22F3NO3/c1-9(2)6-11(3,18)7-16-10(17)4-5-19-8-12(13,14)15/h9,18H,4-8H2,1-3H3,(H,16,17)
InChIKeyXVTXGVFEPURPFE-UHFFFAOYSA-N
MW285.31 g/mol
LogP1.87
Rot. Bonds8

About N-(2-hydroxy-2,4-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide

N-(2-hydroxy-2,4-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 66180680) has the molecular formula C12H22F3NO3 and a molecular weight of 285.31 g/mol. Its IUPAC name is N-(2-hydroxy-2,4-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(2-hydroxy-2,4-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID66180680
Molecular FormulaC12H22F3NO3
Molecular Weight285.31 g/mol
Exact Mass285.16
IUPAC NameN-(2-hydroxy-2,4-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCC(C)CC(C)(O)CNC(=O)CCOCC(F)(F)F
InChIInChI=1S/C12H22F3NO3/c1-9(2)6-11(3,18)7-16-10(17)4-5-19-8-12(13,14)15/h9,18H,4-8H2,1-3H3,(H,16,17)
InChIKeyXVTXGVFEPURPFE-UHFFFAOYSA-N
XLogP1.87
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-(2-hydroxy-2,4-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-(2-hydroxy-2,4-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide (CID 66180680) is N-(2-hydroxy-2,4-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-(2-hydroxy-2,4-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-(2-hydroxy-2,4-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide is CC(C)CC(C)(O)CNC(=O)CCOCC(F)(F)F.
What is the InChIKey of N-(2-hydroxy-2,4-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is XVTXGVFEPURPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO3/c1-9(2)6-11(3,18)7-16-10(17)4-5-19-8-12(13,14)15/h9,18H,4-8H2,1-3H3,(H,16,17).
What are the key properties of N-(2-hydroxy-2,4-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide?
N-(2-hydroxy-2,4-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 285.31 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2,4-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 66180680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).