[3,3-difluoro-1-(hydroxymethyl)cyclobutyl] carbamate

C6H9F2NO3 — CID 118238417

IUPAC[3,3-difluoro-1-(hydroxymethyl)cyclobutyl] carbamate
SMILESNC(=O)OC1(CO)CC(F)(F)C1
InChIInChI=1S/C6H9F2NO3/c7-6(8)1-5(2-6,3-10)12-4(9)11/h10H,1-3H2,(H2,9,11)
InChIKeyBPQHPDXUDIYJAW-UHFFFAOYSA-N
MW181.14 g/mol
LogP0.24
Rot. Bonds2

About [3,3-difluoro-1-(hydroxymethyl)cyclobutyl] carbamate

[3,3-difluoro-1-(hydroxymethyl)cyclobutyl] carbamate (PubChem CID 118238417) has the molecular formula C6H9F2NO3 and a molecular weight of 181.14 g/mol. Its IUPAC name is [3,3-difluoro-1-(hydroxymethyl)cyclobutyl] carbamate.

Molecular Properties

Compound Name[3,3-difluoro-1-(hydroxymethyl)cyclobutyl] carbamate
PubChem CID118238417
Molecular FormulaC6H9F2NO3
Molecular Weight181.14 g/mol
Exact Mass181.06
IUPAC Name[3,3-difluoro-1-(hydroxymethyl)cyclobutyl] carbamate
SMILESNC(=O)OC1(CO)CC(F)(F)C1
InChIInChI=1S/C6H9F2NO3/c7-6(8)1-5(2-6,3-10)12-4(9)11/h10H,1-3H2,(H2,9,11)
InChIKeyBPQHPDXUDIYJAW-UHFFFAOYSA-N
XLogP0.24
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.14
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3,3-difluoro-1-(hydroxymethyl)cyclobutyl] carbamate?
The IUPAC name of [3,3-difluoro-1-(hydroxymethyl)cyclobutyl] carbamate (CID 118238417) is [3,3-difluoro-1-(hydroxymethyl)cyclobutyl] carbamate.
What is the SMILES notation for [3,3-difluoro-1-(hydroxymethyl)cyclobutyl] carbamate?
The canonical SMILES for [3,3-difluoro-1-(hydroxymethyl)cyclobutyl] carbamate is NC(=O)OC1(CO)CC(F)(F)C1.
What is the InChIKey of [3,3-difluoro-1-(hydroxymethyl)cyclobutyl] carbamate?
The InChIKey is BPQHPDXUDIYJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO3/c7-6(8)1-5(2-6,3-10)12-4(9)11/h10H,1-3H2,(H2,9,11).
What are the key properties of [3,3-difluoro-1-(hydroxymethyl)cyclobutyl] carbamate?
[3,3-difluoro-1-(hydroxymethyl)cyclobutyl] carbamate has a molecular weight of 181.14 g/mol, XLogP of 0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-difluoro-1-(hydroxymethyl)cyclobutyl] carbamate is sourced from PubChem (CID 118238417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).