tert-butyl N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-enyl)-N-phenylcarbamate

C22H18F17NO2 — CID 164683502

IUPACtert-butyl N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-enyl)-N-phenylcarbamate
SMILESCC(C)(C)OC(=O)N(CC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C22H18F17NO2/c1-14(2,3)42-13(41)40(12-8-5-4-6-9-12)11-7-10-15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h4-10H,11H2,1-3H3
InChIKeyHGYGAZQIPWIFKI-UHFFFAOYSA-N
MW651.36 g/mol
LogP8.99
Rot. Bonds10

About tert-butyl N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-enyl)-N-phenylcarbamate

tert-butyl N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-enyl)-N-phenylcarbamate (PubChem CID 164683502) has the molecular formula C22H18F17NO2 and a molecular weight of 651.36 g/mol. Its IUPAC name is tert-butyl N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-enyl)-N-phenylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-enyl)-N-phenylcarbamate
PubChem CID164683502
Molecular FormulaC22H18F17NO2
Molecular Weight651.36 g/mol
Exact Mass651.11
IUPAC Nametert-butyl N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-enyl)-N-phenylcarbamate
SMILESCC(C)(C)OC(=O)N(CC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C22H18F17NO2/c1-14(2,3)42-13(41)40(12-8-5-4-6-9-12)11-7-10-15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h4-10H,11H2,1-3H3
InChIKeyHGYGAZQIPWIFKI-UHFFFAOYSA-N
XLogP8.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.36
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-enyl)-N-phenylcarbamate?
The IUPAC name of tert-butyl N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-enyl)-N-phenylcarbamate (CID 164683502) is tert-butyl N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-enyl)-N-phenylcarbamate.
What is the SMILES notation for tert-butyl N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-enyl)-N-phenylcarbamate?
The canonical SMILES for tert-butyl N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-enyl)-N-phenylcarbamate is CC(C)(C)OC(=O)N(CC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1.
What is the InChIKey of tert-butyl N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-enyl)-N-phenylcarbamate?
The InChIKey is HGYGAZQIPWIFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F17NO2/c1-14(2,3)42-13(41)40(12-8-5-4-6-9-12)11-7-10-15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h4-10H,11H2,1-3H3.
What are the key properties of tert-butyl N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-enyl)-N-phenylcarbamate?
tert-butyl N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-enyl)-N-phenylcarbamate has a molecular weight of 651.36 g/mol, XLogP of 8.99, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-enyl)-N-phenylcarbamate is sourced from PubChem (CID 164683502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).