N-[3,3-difluoro-1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]acetamide

C21H33F2NO3 — CID 141355734

IUPACN-[3,3-difluoro-1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]acetamide
SMILESCCCCCCCCc1ccc(CC(F)(F)C(CO)(CO)NC(C)=O)cc1
InChIInChI=1S/C21H33F2NO3/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)14-21(22,23)20(15-25,16-26)24-17(2)27/h10-13,25-26H,3-9,14-16H2,1-2H3,(H,24,27)
InChIKeyLSYMQGSFKBJNDC-UHFFFAOYSA-N
MW385.50 g/mol
LogP3.63
Rot. Bonds13

About N-[3,3-difluoro-1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]acetamide

N-[3,3-difluoro-1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]acetamide (PubChem CID 141355734) has the molecular formula C21H33F2NO3 and a molecular weight of 385.50 g/mol. Its IUPAC name is N-[3,3-difluoro-1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[3,3-difluoro-1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]acetamide
PubChem CID141355734
Molecular FormulaC21H33F2NO3
Molecular Weight385.50 g/mol
Exact Mass385.24
IUPAC NameN-[3,3-difluoro-1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]acetamide
SMILESCCCCCCCCc1ccc(CC(F)(F)C(CO)(CO)NC(C)=O)cc1
InChIInChI=1S/C21H33F2NO3/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)14-21(22,23)20(15-25,16-26)24-17(2)27/h10-13,25-26H,3-9,14-16H2,1-2H3,(H,24,27)
InChIKeyLSYMQGSFKBJNDC-UHFFFAOYSA-N
XLogP3.63
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 53.63
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

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Fingolimod Hydrochloride
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Des(octyl)nonyl fingolimod
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N-(1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl)acetamide
CID 10521783
2-Amino-2-[4-(4-hexylphenyl)butyl]-1,3-propanediol
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Des(octyl)decyl fingolimod
CID 10595435
Des(octyl)heptyl fingolimod
CID 10853851
Des(octyl)hexyl fingolimod
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2-Amino-2-[8-(4-ethylphenyl)octyl]propane-1,3-diol
CID 10566697
2-Amino-2-[6-(4-butylphenyl)hexyl]propane-1,3-diol
CID 10614712
2-Amino-2-[3-(4-heptylphenyl)propyl]propane-1,3-diol
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2-Amino-2-[10-[4-(trifluoromethyl)phenyl]decyl]propane-1,3-diol
CID 122196152

Frequently Asked Questions

What is the IUPAC name of N-[3,3-difluoro-1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]acetamide?
The IUPAC name of N-[3,3-difluoro-1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]acetamide (CID 141355734) is N-[3,3-difluoro-1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]acetamide.
What is the SMILES notation for N-[3,3-difluoro-1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]acetamide?
The canonical SMILES for N-[3,3-difluoro-1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]acetamide is CCCCCCCCc1ccc(CC(F)(F)C(CO)(CO)NC(C)=O)cc1.
What is the InChIKey of N-[3,3-difluoro-1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]acetamide?
The InChIKey is LSYMQGSFKBJNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F2NO3/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)14-21(22,23)20(15-25,16-26)24-17(2)27/h10-13,25-26H,3-9,14-16H2,1-2H3,(H,24,27).
What are the key properties of N-[3,3-difluoro-1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]acetamide?
N-[3,3-difluoro-1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]acetamide has a molecular weight of 385.50 g/mol, XLogP of 3.63, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-difluoro-1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]acetamide is sourced from PubChem (CID 141355734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).