N-[4-[4-(8-fluorooctyl)phenyl]-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide

C21H34FNO3 — CID 90219305

IUPACN-[4-[4-(8-fluorooctyl)phenyl]-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide
SMILESCC(=O)NC(CO)(CO)CCc1ccc(CCCCCCCCF)cc1
InChIInChI=1S/C21H34FNO3/c1-18(26)23-21(16-24,17-25)14-13-20-11-9-19(10-12-20)8-6-4-2-3-5-7-15-22/h9-12,24-25H,2-8,13-17H2,1H3,(H,23,26)
InChIKeyASBRJIOJQRTPHC-UHFFFAOYSA-N
MW367.51 g/mol
LogP3.33
Rot. Bonds14

About N-[4-[4-(8-fluorooctyl)phenyl]-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide

N-[4-[4-(8-fluorooctyl)phenyl]-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide (PubChem CID 90219305) has the molecular formula C21H34FNO3 and a molecular weight of 367.51 g/mol. Its IUPAC name is N-[4-[4-(8-fluorooctyl)phenyl]-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(8-fluorooctyl)phenyl]-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide
PubChem CID90219305
Molecular FormulaC21H34FNO3
Molecular Weight367.51 g/mol
Exact Mass367.25
IUPAC NameN-[4-[4-(8-fluorooctyl)phenyl]-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide
SMILESCC(=O)NC(CO)(CO)CCc1ccc(CCCCCCCCF)cc1
InChIInChI=1S/C21H34FNO3/c1-18(26)23-21(16-24,17-25)14-13-20-11-9-19(10-12-20)8-6-4-2-3-5-7-15-22/h9-12,24-25H,2-8,13-17H2,1H3,(H,23,26)
InChIKeyASBRJIOJQRTPHC-UHFFFAOYSA-N
XLogP3.33
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-bromo-2-(hydroxymethyl)-4-phenylbutan-2-yl]acetamide
CID 138964694
[2-acetamido-2-(acetyloxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butyl] acetate;N-[1-hydroxy-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]acetamide
CID 160568930
[2-acetamido-2-(acetyloxymethyl)-4-[4-(4-phenylbutyl)phenyl]butyl] acetate
CID 143349457
[2-acetamido-2-(acetyloxymethyl)-4-(4-octylphenyl)butyl] acetate;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;deuterium monohydride;methane
CID 163611538
ethane;2-(methylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
CID 144607941
N-[1-hydroxy-2-(hydroxymethyl)octan-2-yl]acetamide
CID 90225692
N-[1,1-dideuterio-2-[dideuterio(hydroxy)methyl]-1-hydroxy-4-(4-octylphenyl)butan-2-yl]octadecanamide
CID 171381733
1-(5-fluoropentyl)-4-methylbenzene
CID 172812127
acetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
CID 46207226
[3-acetamido-3-methyl-5-(4-octylphenyl)pentyl] acetate
CID 10786582
N-[1-hydroxy-2-(hydroxymethyl)-3-(2-hydroxy-5-octyl-2,3-dihydro-1H-inden-1-yl)propan-2-yl]acetamide
CID 67247921
2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol
CID 10595435

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(8-fluorooctyl)phenyl]-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide?
The IUPAC name of N-[4-[4-(8-fluorooctyl)phenyl]-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide (CID 90219305) is N-[4-[4-(8-fluorooctyl)phenyl]-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide.
What is the SMILES notation for N-[4-[4-(8-fluorooctyl)phenyl]-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide?
The canonical SMILES for N-[4-[4-(8-fluorooctyl)phenyl]-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide is CC(=O)NC(CO)(CO)CCc1ccc(CCCCCCCCF)cc1.
What is the InChIKey of N-[4-[4-(8-fluorooctyl)phenyl]-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide?
The InChIKey is ASBRJIOJQRTPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FNO3/c1-18(26)23-21(16-24,17-25)14-13-20-11-9-19(10-12-20)8-6-4-2-3-5-7-15-22/h9-12,24-25H,2-8,13-17H2,1H3,(H,23,26).
What are the key properties of N-[4-[4-(8-fluorooctyl)phenyl]-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide?
N-[4-[4-(8-fluorooctyl)phenyl]-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide has a molecular weight of 367.51 g/mol, XLogP of 3.33, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(8-fluorooctyl)phenyl]-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide is sourced from PubChem (CID 90219305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).