N-[(2S,3R)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-1,3-dihydroxydodecan-2-yl]acetamide

C14H16F13NO3 — CID 66573960

IUPACN-[(2S,3R)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-1,3-dihydroxydodecan-2-yl]acetamide
SMILESCC(=O)N[C@@H](CO)[C@H](O)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H16F13NO3/c1-6(30)28-7(5-29)8(31)3-2-4-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h7-8,29,31H,2-5H2,1H3,(H,28,30)/t7-,8+/m0/s1
InChIKeyREFCYPVTPJMAGL-JGVFFNPUSA-N
MW493.26 g/mol
LogP3.75
Rot. Bonds11

About N-[(2S,3R)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-1,3-dihydroxydodecan-2-yl]acetamide

N-[(2S,3R)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-1,3-dihydroxydodecan-2-yl]acetamide (PubChem CID 66573960) has the molecular formula C14H16F13NO3 and a molecular weight of 493.26 g/mol. Its IUPAC name is N-[(2S,3R)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-1,3-dihydroxydodecan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-1,3-dihydroxydodecan-2-yl]acetamide
PubChem CID66573960
Molecular FormulaC14H16F13NO3
Molecular Weight493.26 g/mol
Exact Mass493.09
IUPAC NameN-[(2S,3R)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-1,3-dihydroxydodecan-2-yl]acetamide
SMILESCC(=O)N[C@@H](CO)[C@H](O)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H16F13NO3/c1-6(30)28-7(5-29)8(31)3-2-4-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h7-8,29,31H,2-5H2,1H3,(H,28,30)/t7-,8+/m0/s1
InChIKeyREFCYPVTPJMAGL-JGVFFNPUSA-N
XLogP3.75
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.26
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-((1S,2R)-2-Hydroxy-1-(hydroxymethyl)heptadecyl)acetamide
CID 6610273
Clavaminol H
CID 12618620
Clavaminol C
CID 44424870
N-[(2S,3S,5S)-3,5-dihydroxyoctadecan-2-yl]acetamide
CID 70692305
1-[(Butan-2-yl)amino]-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecan-2-ol
CID 138396357
Cedefingol
CID 9928060
N-[(2S,3S)-3-fluoro-1-hydroxydodecan-2-yl]acetamide
CID 10825326
N-(2-hydroxyundecyl)acetamide
CID 44127535
N-[(3S,4R)-1,4-dihydroxynonadecan-3-yl]acetamide
CID 44370877
N-[(2S)-1,3-Dihydroxynonan-2-yl]-3-methylbutanamide
CID 44421751
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2,2-dimethylpropanamide
CID 70685698
N-[(2S,3S)-3-hydroxytetradecan-2-yl]acetamide
CID 90683236

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-1,3-dihydroxydodecan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-1,3-dihydroxydodecan-2-yl]acetamide (CID 66573960) is N-[(2S,3R)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-1,3-dihydroxydodecan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-1,3-dihydroxydodecan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-1,3-dihydroxydodecan-2-yl]acetamide is CC(=O)N[C@@H](CO)[C@H](O)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-[(2S,3R)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-1,3-dihydroxydodecan-2-yl]acetamide?
The InChIKey is REFCYPVTPJMAGL-JGVFFNPUSA-N. The full InChI is InChI=1S/C14H16F13NO3/c1-6(30)28-7(5-29)8(31)3-2-4-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h7-8,29,31H,2-5H2,1H3,(H,28,30)/t7-,8+/m0/s1.
What are the key properties of N-[(2S,3R)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-1,3-dihydroxydodecan-2-yl]acetamide?
N-[(2S,3R)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-1,3-dihydroxydodecan-2-yl]acetamide has a molecular weight of 493.26 g/mol, XLogP of 3.75, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-1,3-dihydroxydodecan-2-yl]acetamide is sourced from PubChem (CID 66573960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).