methyl N-(2,2,3,3,4,4,5,5-octafluoro-1-phenoxypentyl)carbamate

C13H11F8NO3 — CID 4157488

IUPACmethyl N-(2,2,3,3,4,4,5,5-octafluoro-1-phenoxypentyl)carbamate
SMILESCOC(=O)NC(Oc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C13H11F8NO3/c1-24-10(23)22-9(25-7-5-3-2-4-6-7)12(18,19)13(20,21)11(16,17)8(14)15/h2-6,8-9H,1H3,(H,22,23)
InChIKeyLRXXUCICTKQDFM-UHFFFAOYSA-N
MW381.22 g/mol
LogP3.92
Rot. Bonds7

About methyl N-(2,2,3,3,4,4,5,5-octafluoro-1-phenoxypentyl)carbamate

methyl N-(2,2,3,3,4,4,5,5-octafluoro-1-phenoxypentyl)carbamate (PubChem CID 4157488) has the molecular formula C13H11F8NO3 and a molecular weight of 381.22 g/mol. Its IUPAC name is methyl N-(2,2,3,3,4,4,5,5-octafluoro-1-phenoxypentyl)carbamate.

Molecular Properties

Compound Namemethyl N-(2,2,3,3,4,4,5,5-octafluoro-1-phenoxypentyl)carbamate
PubChem CID4157488
Molecular FormulaC13H11F8NO3
Molecular Weight381.22 g/mol
Exact Mass381.06
IUPAC Namemethyl N-(2,2,3,3,4,4,5,5-octafluoro-1-phenoxypentyl)carbamate
SMILESCOC(=O)NC(Oc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C13H11F8NO3/c1-24-10(23)22-9(25-7-5-3-2-4-6-7)12(18,19)13(20,21)11(16,17)8(14)15/h2-6,8-9H,1H3,(H,22,23)
InChIKeyLRXXUCICTKQDFM-UHFFFAOYSA-N
XLogP3.92
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-(2,2,3,3,4,4,5,5-octafluoro-1-phenoxypentyl)carbamate?
The IUPAC name of methyl N-(2,2,3,3,4,4,5,5-octafluoro-1-phenoxypentyl)carbamate (CID 4157488) is methyl N-(2,2,3,3,4,4,5,5-octafluoro-1-phenoxypentyl)carbamate.
What is the SMILES notation for methyl N-(2,2,3,3,4,4,5,5-octafluoro-1-phenoxypentyl)carbamate?
The canonical SMILES for methyl N-(2,2,3,3,4,4,5,5-octafluoro-1-phenoxypentyl)carbamate is COC(=O)NC(Oc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of methyl N-(2,2,3,3,4,4,5,5-octafluoro-1-phenoxypentyl)carbamate?
The InChIKey is LRXXUCICTKQDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F8NO3/c1-24-10(23)22-9(25-7-5-3-2-4-6-7)12(18,19)13(20,21)11(16,17)8(14)15/h2-6,8-9H,1H3,(H,22,23).
What are the key properties of methyl N-(2,2,3,3,4,4,5,5-octafluoro-1-phenoxypentyl)carbamate?
methyl N-(2,2,3,3,4,4,5,5-octafluoro-1-phenoxypentyl)carbamate has a molecular weight of 381.22 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2,2,3,3,4,4,5,5-octafluoro-1-phenoxypentyl)carbamate is sourced from PubChem (CID 4157488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).