[(1R)-1,2,2,3,3,4,4,5-octafluoropentyl] N-[4-[[(1R)-1,2,2,3,3,4,4,5-octafluoropentoxy]carbonylamino]butyl]carbamate

C16H16F16N2O4 — CID 92905451

IUPAC[(1R)-1,2,2,3,3,4,4,5-octafluoropentyl] N-[4-[[(1R)-1,2,2,3,3,4,4,5-octafluoropentoxy]carbonylamino]butyl]carbamate
SMILESO=C(NCCCCNC(=O)O[C@H](F)C(F)(F)C(F)(F)C(F)(F)CF)O[C@H](F)C(F)(F)C(F)(F)C(F)(F)CF
InChIInChI=1S/C16H16F16N2O4/c17-5-11(21,22)15(29,30)13(25,26)7(19)37-9(35)33-3-1-2-4-34-10(36)38-8(20)14(27,28)16(31,32)12(23,24)6-18/h7-8H,1-6H2,(H,33,35)(H,34,36)/t7-,8-/m0/s1
InChIKeyCINZCEAKLJWYMZ-YUMQZZPRSA-N
MW604.28 g/mol
LogP5.56
Rot. Bonds15

About [(1R)-1,2,2,3,3,4,4,5-octafluoropentyl] N-[4-[[(1R)-1,2,2,3,3,4,4,5-octafluoropentoxy]carbonylamino]butyl]carbamate

[(1R)-1,2,2,3,3,4,4,5-octafluoropentyl] N-[4-[[(1R)-1,2,2,3,3,4,4,5-octafluoropentoxy]carbonylamino]butyl]carbamate (PubChem CID 92905451) has the molecular formula C16H16F16N2O4 and a molecular weight of 604.28 g/mol. Its IUPAC name is [(1R)-1,2,2,3,3,4,4,5-octafluoropentyl] N-[4-[[(1R)-1,2,2,3,3,4,4,5-octafluoropentoxy]carbonylamino]butyl]carbamate.

Molecular Properties

Compound Name[(1R)-1,2,2,3,3,4,4,5-octafluoropentyl] N-[4-[[(1R)-1,2,2,3,3,4,4,5-octafluoropentoxy]carbonylamino]butyl]carbamate
PubChem CID92905451
Molecular FormulaC16H16F16N2O4
Molecular Weight604.28 g/mol
Exact Mass604.09
IUPAC Name[(1R)-1,2,2,3,3,4,4,5-octafluoropentyl] N-[4-[[(1R)-1,2,2,3,3,4,4,5-octafluoropentoxy]carbonylamino]butyl]carbamate
SMILESO=C(NCCCCNC(=O)O[C@H](F)C(F)(F)C(F)(F)C(F)(F)CF)O[C@H](F)C(F)(F)C(F)(F)C(F)(F)CF
InChIInChI=1S/C16H16F16N2O4/c17-5-11(21,22)15(29,30)13(25,26)7(19)37-9(35)33-3-1-2-4-34-10(36)38-8(20)14(27,28)16(31,32)12(23,24)6-18/h7-8H,1-6H2,(H,33,35)(H,34,36)/t7-,8-/m0/s1
InChIKeyCINZCEAKLJWYMZ-YUMQZZPRSA-N
XLogP5.56
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.28
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R)-1,2,2,3,3,4,4,5-octafluoropentyl] N-[4-[[(1R)-1,2,2,3,3,4,4,5-octafluoropentoxy]carbonylamino]butyl]carbamate with MolForge

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Related Compounds

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CID 141429901
2-[2-[6-[[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonylamino]hexylcarbamoyloxy]propanoyloxy]propanoic acid
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methyl N-[4-(methoxycarbonylamino)butyl]carbamate
CID 2255932
2,2,3,3,4,4,4-heptafluorobutyl N-nonylcarbamate
CID 88898193
tert-butyl N-[(5R)-5-amino-5-fluoropentyl]carbamate
CID 90126597
[(2R)-3,3-dimethylbutan-2-yl] N-octylcarbamate
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1,1,1-trifluoropropan-2-yl N-(2-hydroxyethyl)carbamate
CID 3629883
methyl N-[10-(methoxycarbonylamino)decyl]carbamate
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1,2,2,3,3,4,4,5,5,6,6,7-dodecafluoroheptan-1-ol
CID 23150346
2,2,3,3,4,4,4-heptafluorobutyl N-butylcarbamate
CID 88880024
2,2,3,3,4,4,5,5-octafluoropentyl N-[4-[[4-(2,2,3,3,4,4,5-heptafluoropentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 88898560

Frequently Asked Questions

What is the IUPAC name of [(1R)-1,2,2,3,3,4,4,5-octafluoropentyl] N-[4-[[(1R)-1,2,2,3,3,4,4,5-octafluoropentoxy]carbonylamino]butyl]carbamate?
The IUPAC name of [(1R)-1,2,2,3,3,4,4,5-octafluoropentyl] N-[4-[[(1R)-1,2,2,3,3,4,4,5-octafluoropentoxy]carbonylamino]butyl]carbamate (CID 92905451) is [(1R)-1,2,2,3,3,4,4,5-octafluoropentyl] N-[4-[[(1R)-1,2,2,3,3,4,4,5-octafluoropentoxy]carbonylamino]butyl]carbamate.
What is the SMILES notation for [(1R)-1,2,2,3,3,4,4,5-octafluoropentyl] N-[4-[[(1R)-1,2,2,3,3,4,4,5-octafluoropentoxy]carbonylamino]butyl]carbamate?
The canonical SMILES for [(1R)-1,2,2,3,3,4,4,5-octafluoropentyl] N-[4-[[(1R)-1,2,2,3,3,4,4,5-octafluoropentoxy]carbonylamino]butyl]carbamate is O=C(NCCCCNC(=O)O[C@H](F)C(F)(F)C(F)(F)C(F)(F)CF)O[C@H](F)C(F)(F)C(F)(F)C(F)(F)CF.
What is the InChIKey of [(1R)-1,2,2,3,3,4,4,5-octafluoropentyl] N-[4-[[(1R)-1,2,2,3,3,4,4,5-octafluoropentoxy]carbonylamino]butyl]carbamate?
The InChIKey is CINZCEAKLJWYMZ-YUMQZZPRSA-N. The full InChI is InChI=1S/C16H16F16N2O4/c17-5-11(21,22)15(29,30)13(25,26)7(19)37-9(35)33-3-1-2-4-34-10(36)38-8(20)14(27,28)16(31,32)12(23,24)6-18/h7-8H,1-6H2,(H,33,35)(H,34,36)/t7-,8-/m0/s1.
What are the key properties of [(1R)-1,2,2,3,3,4,4,5-octafluoropentyl] N-[4-[[(1R)-1,2,2,3,3,4,4,5-octafluoropentoxy]carbonylamino]butyl]carbamate?
[(1R)-1,2,2,3,3,4,4,5-octafluoropentyl] N-[4-[[(1R)-1,2,2,3,3,4,4,5-octafluoropentoxy]carbonylamino]butyl]carbamate has a molecular weight of 604.28 g/mol, XLogP of 5.56, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1,2,2,3,3,4,4,5-octafluoropentyl] N-[4-[[(1R)-1,2,2,3,3,4,4,5-octafluoropentoxy]carbonylamino]butyl]carbamate is sourced from PubChem (CID 92905451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).