3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl N-naphthalen-1-ylcarbamate

C23H12F21NO2 — CID 3698191

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl N-naphthalen-1-ylcarbamate
SMILESO=C(Nc1cccc2ccccc12)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H12F21NO2/c24-14(25,8-9-47-13(46)45-12-7-3-5-10-4-1-2-6-11(10)12)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)20(36,37)21(38,39)22(40,41)23(42,43)44/h1-7H,8-9H2,(H,45,46)
InChIKeyLRTBLMPVLVRYHX-UHFFFAOYSA-N
MW733.31 g/mol
LogP10.06
Rot. Bonds12

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl N-naphthalen-1-ylcarbamate

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl N-naphthalen-1-ylcarbamate (PubChem CID 3698191) has the molecular formula C23H12F21NO2 and a molecular weight of 733.31 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl N-naphthalen-1-ylcarbamate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl N-naphthalen-1-ylcarbamate
PubChem CID3698191
Molecular FormulaC23H12F21NO2
Molecular Weight733.31 g/mol
Exact Mass733.05
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl N-naphthalen-1-ylcarbamate
SMILESO=C(Nc1cccc2ccccc12)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H12F21NO2/c24-14(25,8-9-47-13(46)45-12-7-3-5-10-4-1-2-6-11(10)12)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)20(36,37)21(38,39)22(40,41)23(42,43)44/h1-7H,8-9H2,(H,45,46)
InChIKeyLRTBLMPVLVRYHX-UHFFFAOYSA-N
XLogP10.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.31
LogP ≤ 510.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl N-naphthalen-1-ylcarbamate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl N-naphthalen-1-ylcarbamate (CID 3698191) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl N-naphthalen-1-ylcarbamate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl N-naphthalen-1-ylcarbamate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl N-naphthalen-1-ylcarbamate is O=C(Nc1cccc2ccccc12)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl N-naphthalen-1-ylcarbamate?
The InChIKey is LRTBLMPVLVRYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F21NO2/c24-14(25,8-9-47-13(46)45-12-7-3-5-10-4-1-2-6-11(10)12)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)20(36,37)21(38,39)22(40,41)23(42,43)44/h1-7H,8-9H2,(H,45,46).
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl N-naphthalen-1-ylcarbamate?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl N-naphthalen-1-ylcarbamate has a molecular weight of 733.31 g/mol, XLogP of 10.06, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl N-naphthalen-1-ylcarbamate is sourced from PubChem (CID 3698191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).