tert-butyl N-[(Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundec-2-enyl]-N-phenylcarbamate

C22H17F17INO2 — CID 138973055

IUPACtert-butyl N-[(Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundec-2-enyl]-N-phenylcarbamate
SMILESCC(C)(C)OC(=O)N(C/C(I)=C/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)c1ccccc1
InChIInChI=1S/C22H17F17INO2/c1-14(2,3)43-13(42)41(12-7-5-4-6-8-12)10-11(40)9-15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h4-9H,10H2,1-3H3/b11-9-
InChIKeyIQYGHGUGMXPTDJ-LUAWRHEFSA-N
MW777.25 g/mol
LogP9.76
Rot. Bonds10

About tert-butyl N-[(Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundec-2-enyl]-N-phenylcarbamate

tert-butyl N-[(Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundec-2-enyl]-N-phenylcarbamate (PubChem CID 138973055) has the molecular formula C22H17F17INO2 and a molecular weight of 777.25 g/mol. Its IUPAC name is tert-butyl N-[(Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundec-2-enyl]-N-phenylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundec-2-enyl]-N-phenylcarbamate
PubChem CID138973055
Molecular FormulaC22H17F17INO2
Molecular Weight777.25 g/mol
Exact Mass777.00
IUPAC Nametert-butyl N-[(Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundec-2-enyl]-N-phenylcarbamate
SMILESCC(C)(C)OC(=O)N(C/C(I)=C/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)c1ccccc1
InChIInChI=1S/C22H17F17INO2/c1-14(2,3)43-13(42)41(12-7-5-4-6-8-12)10-11(40)9-15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h4-9H,10H2,1-3H3/b11-9-
InChIKeyIQYGHGUGMXPTDJ-LUAWRHEFSA-N
XLogP9.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.25
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-[(Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundec-2-enyl]-N-phenylcarbamate?
The IUPAC name of tert-butyl N-[(Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundec-2-enyl]-N-phenylcarbamate (CID 138973055) is tert-butyl N-[(Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundec-2-enyl]-N-phenylcarbamate.
What is the SMILES notation for tert-butyl N-[(Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundec-2-enyl]-N-phenylcarbamate?
The canonical SMILES for tert-butyl N-[(Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundec-2-enyl]-N-phenylcarbamate is CC(C)(C)OC(=O)N(C/C(I)=C/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)c1ccccc1.
What is the InChIKey of tert-butyl N-[(Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundec-2-enyl]-N-phenylcarbamate?
The InChIKey is IQYGHGUGMXPTDJ-LUAWRHEFSA-N. The full InChI is InChI=1S/C22H17F17INO2/c1-14(2,3)43-13(42)41(12-7-5-4-6-8-12)10-11(40)9-15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h4-9H,10H2,1-3H3/b11-9-.
What are the key properties of tert-butyl N-[(Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundec-2-enyl]-N-phenylcarbamate?
tert-butyl N-[(Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundec-2-enyl]-N-phenylcarbamate has a molecular weight of 777.25 g/mol, XLogP of 9.76, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundec-2-enyl]-N-phenylcarbamate is sourced from PubChem (CID 138973055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).