tert-butyl N-(4,4,4-trifluorobutyl)carbamate

C9H16F3NO2 — CID 79040229

IUPACtert-butyl N-(4,4,4-trifluorobutyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCC(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-8(2,3)15-7(14)13-6-4-5-9(10,11)12/h4-6H2,1-3H3,(H,13,14)
InChIKeyVLSGJDNQJTUYOK-UHFFFAOYSA-N
MW227.23 g/mol
LogP2.85
Rot. Bonds3

About tert-butyl N-(4,4,4-trifluorobutyl)carbamate

tert-butyl N-(4,4,4-trifluorobutyl)carbamate (PubChem CID 79040229) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is tert-butyl N-(4,4,4-trifluorobutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4,4,4-trifluorobutyl)carbamate
PubChem CID79040229
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Nametert-butyl N-(4,4,4-trifluorobutyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCC(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-8(2,3)15-7(14)13-6-4-5-9(10,11)12/h4-6H2,1-3H3,(H,13,14)
InChIKeyVLSGJDNQJTUYOK-UHFFFAOYSA-N
XLogP2.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4,4,4-trifluorobutyl)carbamate?
The IUPAC name of tert-butyl N-(4,4,4-trifluorobutyl)carbamate (CID 79040229) is tert-butyl N-(4,4,4-trifluorobutyl)carbamate.
What is the SMILES notation for tert-butyl N-(4,4,4-trifluorobutyl)carbamate?
The canonical SMILES for tert-butyl N-(4,4,4-trifluorobutyl)carbamate is CC(C)(C)OC(=O)NCCCC(F)(F)F.
What is the InChIKey of tert-butyl N-(4,4,4-trifluorobutyl)carbamate?
The InChIKey is VLSGJDNQJTUYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-8(2,3)15-7(14)13-6-4-5-9(10,11)12/h4-6H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl N-(4,4,4-trifluorobutyl)carbamate?
tert-butyl N-(4,4,4-trifluorobutyl)carbamate has a molecular weight of 227.23 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4,4,4-trifluorobutyl)carbamate is sourced from PubChem (CID 79040229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).