cyclohexa-1,5-dien-1-ylmethyl N-(3,3,4,4,4-pentafluorobutylamino)carbamate

C12H15F5N2O2 — CID 144862697

IUPACcyclohexa-1,5-dien-1-ylmethyl N-(3,3,4,4,4-pentafluorobutylamino)carbamate
SMILESO=C(NNCCC(F)(F)C(F)(F)F)OCC1=CCCC=C1
InChIInChI=1S/C12H15F5N2O2/c13-11(14,12(15,16)17)6-7-18-19-10(20)21-8-9-4-2-1-3-5-9/h2,4-5,18H,1,3,6-8H2,(H,19,20)
InChIKeyHUZRDYOHWVTGHA-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.08
Rot. Bonds6

About cyclohexa-1,5-dien-1-ylmethyl N-(3,3,4,4,4-pentafluorobutylamino)carbamate

cyclohexa-1,5-dien-1-ylmethyl N-(3,3,4,4,4-pentafluorobutylamino)carbamate (PubChem CID 144862697) has the molecular formula C12H15F5N2O2 and a molecular weight of 314.25 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-ylmethyl N-(3,3,4,4,4-pentafluorobutylamino)carbamate.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-ylmethyl N-(3,3,4,4,4-pentafluorobutylamino)carbamate
PubChem CID144862697
Molecular FormulaC12H15F5N2O2
Molecular Weight314.25 g/mol
Exact Mass314.11
IUPAC Namecyclohexa-1,5-dien-1-ylmethyl N-(3,3,4,4,4-pentafluorobutylamino)carbamate
SMILESO=C(NNCCC(F)(F)C(F)(F)F)OCC1=CCCC=C1
InChIInChI=1S/C12H15F5N2O2/c13-11(14,12(15,16)17)6-7-18-19-10(20)21-8-9-4-2-1-3-5-9/h2,4-5,18H,1,3,6-8H2,(H,19,20)
InChIKeyHUZRDYOHWVTGHA-UHFFFAOYSA-N
XLogP3.08
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-ylmethyl N-(3,3,4,4,4-pentafluorobutylamino)carbamate?
The IUPAC name of cyclohexa-1,5-dien-1-ylmethyl N-(3,3,4,4,4-pentafluorobutylamino)carbamate (CID 144862697) is cyclohexa-1,5-dien-1-ylmethyl N-(3,3,4,4,4-pentafluorobutylamino)carbamate.
What is the SMILES notation for cyclohexa-1,5-dien-1-ylmethyl N-(3,3,4,4,4-pentafluorobutylamino)carbamate?
The canonical SMILES for cyclohexa-1,5-dien-1-ylmethyl N-(3,3,4,4,4-pentafluorobutylamino)carbamate is O=C(NNCCC(F)(F)C(F)(F)F)OCC1=CCCC=C1.
What is the InChIKey of cyclohexa-1,5-dien-1-ylmethyl N-(3,3,4,4,4-pentafluorobutylamino)carbamate?
The InChIKey is HUZRDYOHWVTGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F5N2O2/c13-11(14,12(15,16)17)6-7-18-19-10(20)21-8-9-4-2-1-3-5-9/h2,4-5,18H,1,3,6-8H2,(H,19,20).
What are the key properties of cyclohexa-1,5-dien-1-ylmethyl N-(3,3,4,4,4-pentafluorobutylamino)carbamate?
cyclohexa-1,5-dien-1-ylmethyl N-(3,3,4,4,4-pentafluorobutylamino)carbamate has a molecular weight of 314.25 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-ylmethyl N-(3,3,4,4,4-pentafluorobutylamino)carbamate is sourced from PubChem (CID 144862697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).