N-(5-hydroxy-2,2-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide

C12H22F3NO3 — CID 103899562

IUPACN-(5-hydroxy-2,2-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCC(C)(CCCO)CNC(=O)CCOCC(F)(F)F
InChIInChI=1S/C12H22F3NO3/c1-11(2,5-3-6-17)8-16-10(18)4-7-19-9-12(13,14)15/h17H,3-9H2,1-2H3,(H,16,18)
InChIKeyXCRDZBUCGJRILY-UHFFFAOYSA-N
MW285.31 g/mol
LogP1.87
Rot. Bonds9

About N-(5-hydroxy-2,2-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide

N-(5-hydroxy-2,2-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 103899562) has the molecular formula C12H22F3NO3 and a molecular weight of 285.31 g/mol. Its IUPAC name is N-(5-hydroxy-2,2-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(5-hydroxy-2,2-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID103899562
Molecular FormulaC12H22F3NO3
Molecular Weight285.31 g/mol
Exact Mass285.16
IUPAC NameN-(5-hydroxy-2,2-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCC(C)(CCCO)CNC(=O)CCOCC(F)(F)F
InChIInChI=1S/C12H22F3NO3/c1-11(2,5-3-6-17)8-16-10(18)4-7-19-9-12(13,14)15/h17H,3-9H2,1-2H3,(H,16,18)
InChIKeyXCRDZBUCGJRILY-UHFFFAOYSA-N
XLogP1.87
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
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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Related Compounds

3-(2,2-difluoroethoxy)-N-(5-hydroxy-2,2-dimethylpentyl)propanamide
CID 103526832
3-bromo-N-(5-hydroxy-2,2-dimethylpentyl)propanamide
CID 106146044
N-(5-hydroxy-2,2-dimethylpentyl)-4-methoxybutanamide
CID 103899565
N-(5-chloro-2,2-dimethylpentyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 114149552
4-amino-N-(5-hydroxy-2,2-dimethylpentyl)butanamide
CID 106148312
4,4-dimethyl-6-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoic acid
CID 65284068
N-(3-bromopropyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103208692
N-(3-hydroxy-2,2-dimethylpropyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 103820669
2-amino-N-(5-hydroxy-2,2-dimethylpentyl)acetamide
CID 106148100
N-(1-hydroxy-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 43500828
N-[2-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 103899932
4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
CID 43354992

Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2,2-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-(5-hydroxy-2,2-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide (CID 103899562) is N-(5-hydroxy-2,2-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-(5-hydroxy-2,2-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-(5-hydroxy-2,2-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide is CC(C)(CCCO)CNC(=O)CCOCC(F)(F)F.
What is the InChIKey of N-(5-hydroxy-2,2-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is XCRDZBUCGJRILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO3/c1-11(2,5-3-6-17)8-16-10(18)4-7-19-9-12(13,14)15/h17H,3-9H2,1-2H3,(H,16,18).
What are the key properties of N-(5-hydroxy-2,2-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide?
N-(5-hydroxy-2,2-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 285.31 g/mol, XLogP of 1.87, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-2,2-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 103899562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).