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

C10H19F2NO2 — CID 131209432

IUPACtert-butyl N-(4,4-difluoropentyl)carbamate
SMILESCC(F)(F)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C10H19F2NO2/c1-9(2,3)15-8(14)13-7-5-6-10(4,11)12/h5-7H2,1-4H3,(H,13,14)
InChIKeyIWUWZDXMPNNYKV-UHFFFAOYSA-N
MW223.26 g/mol
LogP2.95
Rot. Bonds4

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

tert-butyl N-(4,4-difluoropentyl)carbamate (PubChem CID 131209432) has the molecular formula C10H19F2NO2 and a molecular weight of 223.26 g/mol. Its IUPAC name is tert-butyl N-(4,4-difluoropentyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4,4-difluoropentyl)carbamate
PubChem CID131209432
Molecular FormulaC10H19F2NO2
Molecular Weight223.26 g/mol
Exact Mass223.14
IUPAC Nametert-butyl N-(4,4-difluoropentyl)carbamate
SMILESCC(F)(F)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C10H19F2NO2/c1-9(2,3)15-8(14)13-7-5-6-10(4,11)12/h5-7H2,1-4H3,(H,13,14)
InChIKeyIWUWZDXMPNNYKV-UHFFFAOYSA-N
XLogP2.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 52.95
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-difluoropentyl)carbamate?
The IUPAC name of tert-butyl N-(4,4-difluoropentyl)carbamate (CID 131209432) is tert-butyl N-(4,4-difluoropentyl)carbamate.
What is the SMILES notation for tert-butyl N-(4,4-difluoropentyl)carbamate?
The canonical SMILES for tert-butyl N-(4,4-difluoropentyl)carbamate is CC(F)(F)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(4,4-difluoropentyl)carbamate?
The InChIKey is IWUWZDXMPNNYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F2NO2/c1-9(2,3)15-8(14)13-7-5-6-10(4,11)12/h5-7H2,1-4H3,(H,13,14).
What are the key properties of tert-butyl N-(4,4-difluoropentyl)carbamate?
tert-butyl N-(4,4-difluoropentyl)carbamate has a molecular weight of 223.26 g/mol, XLogP of 2.95, 4 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-difluoropentyl)carbamate is sourced from PubChem (CID 131209432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).