benzyl N-(3,3,4,4,4-pentafluoro-1-methoxy-2-methylbutyl)carbamate

C14H16F5NO3 — CID 135026093

IUPACbenzyl N-(3,3,4,4,4-pentafluoro-1-methoxy-2-methylbutyl)carbamate
SMILESCOC(NC(=O)OCc1ccccc1)C(C)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H16F5NO3/c1-9(13(15,16)14(17,18)19)11(22-2)20-12(21)23-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,20,21)
InChIKeyKXAZRFIXMZDZRW-UHFFFAOYSA-N
MW341.28 g/mol
LogP3.72
Rot. Bonds6

About benzyl N-(3,3,4,4,4-pentafluoro-1-methoxy-2-methylbutyl)carbamate

benzyl N-(3,3,4,4,4-pentafluoro-1-methoxy-2-methylbutyl)carbamate (PubChem CID 135026093) has the molecular formula C14H16F5NO3 and a molecular weight of 341.28 g/mol. Its IUPAC name is benzyl N-(3,3,4,4,4-pentafluoro-1-methoxy-2-methylbutyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(3,3,4,4,4-pentafluoro-1-methoxy-2-methylbutyl)carbamate
PubChem CID135026093
Molecular FormulaC14H16F5NO3
Molecular Weight341.28 g/mol
Exact Mass341.11
IUPAC Namebenzyl N-(3,3,4,4,4-pentafluoro-1-methoxy-2-methylbutyl)carbamate
SMILESCOC(NC(=O)OCc1ccccc1)C(C)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H16F5NO3/c1-9(13(15,16)14(17,18)19)11(22-2)20-12(21)23-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,20,21)
InChIKeyKXAZRFIXMZDZRW-UHFFFAOYSA-N
XLogP3.72
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(3,3,4,4,4-pentafluoro-1-methoxy-2-methylbutyl)carbamate?
The IUPAC name of benzyl N-(3,3,4,4,4-pentafluoro-1-methoxy-2-methylbutyl)carbamate (CID 135026093) is benzyl N-(3,3,4,4,4-pentafluoro-1-methoxy-2-methylbutyl)carbamate.
What is the SMILES notation for benzyl N-(3,3,4,4,4-pentafluoro-1-methoxy-2-methylbutyl)carbamate?
The canonical SMILES for benzyl N-(3,3,4,4,4-pentafluoro-1-methoxy-2-methylbutyl)carbamate is COC(NC(=O)OCc1ccccc1)C(C)C(F)(F)C(F)(F)F.
What is the InChIKey of benzyl N-(3,3,4,4,4-pentafluoro-1-methoxy-2-methylbutyl)carbamate?
The InChIKey is KXAZRFIXMZDZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F5NO3/c1-9(13(15,16)14(17,18)19)11(22-2)20-12(21)23-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,20,21).
What are the key properties of benzyl N-(3,3,4,4,4-pentafluoro-1-methoxy-2-methylbutyl)carbamate?
benzyl N-(3,3,4,4,4-pentafluoro-1-methoxy-2-methylbutyl)carbamate has a molecular weight of 341.28 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3,3,4,4,4-pentafluoro-1-methoxy-2-methylbutyl)carbamate is sourced from PubChem (CID 135026093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).