2,2,3,3,4,4-hexafluoro-5-[3-hydroxypropyl(methyl)amino]-5-oxopentanoic acid

C9H11F6NO4 — CID 146757372

IUPAC2,2,3,3,4,4-hexafluoro-5-[3-hydroxypropyl(methyl)amino]-5-oxopentanoic acid
SMILESCN(CCCO)C(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)O
InChIInChI=1S/C9H11F6NO4/c1-16(3-2-4-17)5(18)7(10,11)9(14,15)8(12,13)6(19)20/h17H,2-4H2,1H3,(H,19,20)
InChIKeyROQQMJZXHGLBQS-UHFFFAOYSA-N
MW311.18 g/mol
LogP0.82
Rot. Bonds7

About 2,2,3,3,4,4-hexafluoro-5-[3-hydroxypropyl(methyl)amino]-5-oxopentanoic acid

2,2,3,3,4,4-hexafluoro-5-[3-hydroxypropyl(methyl)amino]-5-oxopentanoic acid (PubChem CID 146757372) has the molecular formula C9H11F6NO4 and a molecular weight of 311.18 g/mol. Its IUPAC name is 2,2,3,3,4,4-hexafluoro-5-[3-hydroxypropyl(methyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2,2,3,3,4,4-hexafluoro-5-[3-hydroxypropyl(methyl)amino]-5-oxopentanoic acid
PubChem CID146757372
Molecular FormulaC9H11F6NO4
Molecular Weight311.18 g/mol
Exact Mass311.06
IUPAC Name2,2,3,3,4,4-hexafluoro-5-[3-hydroxypropyl(methyl)amino]-5-oxopentanoic acid
SMILESCN(CCCO)C(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)O
InChIInChI=1S/C9H11F6NO4/c1-16(3-2-4-17)5(18)7(10,11)9(14,15)8(12,13)6(19)20/h17H,2-4H2,1H3,(H,19,20)
InChIKeyROQQMJZXHGLBQS-UHFFFAOYSA-N
XLogP0.82
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,4-heptafluoro-N-methyl-N-propylbutanamide
CID 169289327
2,2,2-trifluoro-N-methyl-N-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]acetamide
CID 58971605
2-cyano-N-(5-hydroxypentyl)-N,2-dimethylpropanamide
CID 107199534
5-hydroxypentyl(methyl)carbamic acid
CID 90197062
N-(5-hydroxypentyl)-N,2,2-trimethylbutanamide
CID 107202384
2,2,3,3,4,4,5,5,6,6-decafluoroheptanedioic acid
CID 4118201
3-[butyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82813770
pentadecan-1-ol;2,2,3,3,3-pentafluoropropanoic acid
CID 175469036
5-hydroxy-N-(3-hydroxypropyl)-N-methylpentanamide
CID 139993140
methyl N-(3-hydroxypropyl)-N-methylcarbamate
CID 119098587
ethanol;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid
CID 174740499
butane;2,2,3,3,4,4,4-heptafluorobutanoic acid
CID 173358412

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4-hexafluoro-5-[3-hydroxypropyl(methyl)amino]-5-oxopentanoic acid?
The IUPAC name of 2,2,3,3,4,4-hexafluoro-5-[3-hydroxypropyl(methyl)amino]-5-oxopentanoic acid (CID 146757372) is 2,2,3,3,4,4-hexafluoro-5-[3-hydroxypropyl(methyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 2,2,3,3,4,4-hexafluoro-5-[3-hydroxypropyl(methyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 2,2,3,3,4,4-hexafluoro-5-[3-hydroxypropyl(methyl)amino]-5-oxopentanoic acid is CN(CCCO)C(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)O.
What is the InChIKey of 2,2,3,3,4,4-hexafluoro-5-[3-hydroxypropyl(methyl)amino]-5-oxopentanoic acid?
The InChIKey is ROQQMJZXHGLBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F6NO4/c1-16(3-2-4-17)5(18)7(10,11)9(14,15)8(12,13)6(19)20/h17H,2-4H2,1H3,(H,19,20).
What are the key properties of 2,2,3,3,4,4-hexafluoro-5-[3-hydroxypropyl(methyl)amino]-5-oxopentanoic acid?
2,2,3,3,4,4-hexafluoro-5-[3-hydroxypropyl(methyl)amino]-5-oxopentanoic acid has a molecular weight of 311.18 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4-hexafluoro-5-[3-hydroxypropyl(methyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 146757372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).