octyl N-[3-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate

C21H22F11NO3 — CID 139811440

IUPACoctyl N-[3-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate
SMILESCCCCCCCCOC(=O)Nc1cccc(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C21H22F11NO3/c1-2-3-4-5-6-7-11-35-17(34)33-13-9-8-10-14(12-13)36-16(23)15(22)18(24,25)19(26,27)20(28,29)21(30,31)32/h8-10,12H,2-7,11H2,1H3,(H,33,34)
InChIKeyHGFDYTYJXZYSRT-UHFFFAOYSA-N
MW545.39 g/mol
LogP8.55
Rot. Bonds13

About octyl N-[3-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate

octyl N-[3-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate (PubChem CID 139811440) has the molecular formula C21H22F11NO3 and a molecular weight of 545.39 g/mol. Its IUPAC name is octyl N-[3-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate.

Molecular Properties

Compound Nameoctyl N-[3-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate
PubChem CID139811440
Molecular FormulaC21H22F11NO3
Molecular Weight545.39 g/mol
Exact Mass545.14
IUPAC Nameoctyl N-[3-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate
SMILESCCCCCCCCOC(=O)Nc1cccc(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C21H22F11NO3/c1-2-3-4-5-6-7-11-35-17(34)33-13-9-8-10-14(12-13)36-16(23)15(22)18(24,25)19(26,27)20(28,29)21(30,31)32/h8-10,12H,2-7,11H2,1H3,(H,33,34)
InChIKeyHGFDYTYJXZYSRT-UHFFFAOYSA-N
XLogP8.55
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.39
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

butyl N-[3-(butoxycarbonylamino)-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]carbamate
CID 54526544
octyl N-[2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate
CID 139811497
[3-(butoxycarbonylamino)phenyl] N-methylcarbamate
CID 134105211
1,2,3,3,4,4,5,5,6,6,6-undecafluoro-1-hexoxyhex-1-ene
CID 175759743
ethyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]carbamate
CID 139811471
dodecyl N-phenylcarbamate
CID 521818
3-(butoxycarbonylamino)benzoic acid
CID 70253445
4-[methyl(octyl)amino]butyl N-[3-[4-[methyl(octyl)amino]butoxycarbonylamino]phenyl]carbamate
CID 139953083
[3-(propoxycarbonylamino)phenyl] carbonochloridate
CID 71444163
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
3-piperidin-1-ylpropyl N-(3-nonoxyphenyl)carbamate
CID 15937470
phenyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(phenoxycarbonylamino)phenyl]carbamate
CID 54256665

Frequently Asked Questions

What is the IUPAC name of octyl N-[3-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate?
The IUPAC name of octyl N-[3-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate (CID 139811440) is octyl N-[3-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate.
What is the SMILES notation for octyl N-[3-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate?
The canonical SMILES for octyl N-[3-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate is CCCCCCCCOC(=O)Nc1cccc(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of octyl N-[3-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate?
The InChIKey is HGFDYTYJXZYSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F11NO3/c1-2-3-4-5-6-7-11-35-17(34)33-13-9-8-10-14(12-13)36-16(23)15(22)18(24,25)19(26,27)20(28,29)21(30,31)32/h8-10,12H,2-7,11H2,1H3,(H,33,34).
What are the key properties of octyl N-[3-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate?
octyl N-[3-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate has a molecular weight of 545.39 g/mol, XLogP of 8.55, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl N-[3-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate is sourced from PubChem (CID 139811440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).