tert-butyl N-(4,4,5,5,6,6,7,7,7-nonafluoro-2-iodoheptyl)carbamate

C12H15F9INO2 — CID 121003551

IUPACtert-butyl N-(4,4,5,5,6,6,7,7,7-nonafluoro-2-iodoheptyl)carbamate
SMILESCC(C)(C)OC(=O)NCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H15F9INO2/c1-8(2,3)25-7(24)23-5-6(22)4-9(13,14)10(15,16)11(17,18)12(19,20)21/h6H,4-5H2,1-3H3,(H,23,24)
InChIKeyFAXXTHFQCHDQLQ-UHFFFAOYSA-N
MW503.14 g/mol
LogP5.17
Rot. Bonds6

About tert-butyl N-(4,4,5,5,6,6,7,7,7-nonafluoro-2-iodoheptyl)carbamate

tert-butyl N-(4,4,5,5,6,6,7,7,7-nonafluoro-2-iodoheptyl)carbamate (PubChem CID 121003551) has the molecular formula C12H15F9INO2 and a molecular weight of 503.14 g/mol. Its IUPAC name is tert-butyl N-(4,4,5,5,6,6,7,7,7-nonafluoro-2-iodoheptyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4,4,5,5,6,6,7,7,7-nonafluoro-2-iodoheptyl)carbamate
PubChem CID121003551
Molecular FormulaC12H15F9INO2
Molecular Weight503.14 g/mol
Exact Mass503.00
IUPAC Nametert-butyl N-(4,4,5,5,6,6,7,7,7-nonafluoro-2-iodoheptyl)carbamate
SMILESCC(C)(C)OC(=O)NCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H15F9INO2/c1-8(2,3)25-7(24)23-5-6(22)4-9(13,14)10(15,16)11(17,18)12(19,20)21/h6H,4-5H2,1-3H3,(H,23,24)
InChIKeyFAXXTHFQCHDQLQ-UHFFFAOYSA-N
XLogP5.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.14
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-(4,4,5,5,6,6,7,7,7-nonafluoro-2-iodoheptyl)carbamate?
The IUPAC name of tert-butyl N-(4,4,5,5,6,6,7,7,7-nonafluoro-2-iodoheptyl)carbamate (CID 121003551) is tert-butyl N-(4,4,5,5,6,6,7,7,7-nonafluoro-2-iodoheptyl)carbamate.
What is the SMILES notation for tert-butyl N-(4,4,5,5,6,6,7,7,7-nonafluoro-2-iodoheptyl)carbamate?
The canonical SMILES for tert-butyl N-(4,4,5,5,6,6,7,7,7-nonafluoro-2-iodoheptyl)carbamate is CC(C)(C)OC(=O)NCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of tert-butyl N-(4,4,5,5,6,6,7,7,7-nonafluoro-2-iodoheptyl)carbamate?
The InChIKey is FAXXTHFQCHDQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F9INO2/c1-8(2,3)25-7(24)23-5-6(22)4-9(13,14)10(15,16)11(17,18)12(19,20)21/h6H,4-5H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl N-(4,4,5,5,6,6,7,7,7-nonafluoro-2-iodoheptyl)carbamate?
tert-butyl N-(4,4,5,5,6,6,7,7,7-nonafluoro-2-iodoheptyl)carbamate has a molecular weight of 503.14 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4,4,5,5,6,6,7,7,7-nonafluoro-2-iodoheptyl)carbamate is sourced from PubChem (CID 121003551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).