[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl] carbamate

C7H9F2NO2 — CID 170319567

IUPAC[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl] carbamate
SMILESNC(=O)OC12CC(C(F)F)(C1)C2
InChIInChI=1S/C7H9F2NO2/c8-4(9)6-1-7(2-6,3-6)12-5(10)11/h4H,1-3H2,(H2,10,11)
InChIKeySMJMSOVFUGSINE-UHFFFAOYSA-N
MW177.15 g/mol
LogP1.27
Rot. Bonds2

About [3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl] carbamate

[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl] carbamate (PubChem CID 170319567) has the molecular formula C7H9F2NO2 and a molecular weight of 177.15 g/mol. Its IUPAC name is [3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl] carbamate.

Molecular Properties

Compound Name[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl] carbamate
PubChem CID170319567
Molecular FormulaC7H9F2NO2
Molecular Weight177.15 g/mol
Exact Mass177.06
IUPAC Name[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl] carbamate
SMILESNC(=O)OC12CC(C(F)F)(C1)C2
InChIInChI=1S/C7H9F2NO2/c8-4(9)6-1-7(2-6,3-6)12-5(10)11/h4H,1-3H2,(H2,10,11)
InChIKeySMJMSOVFUGSINE-UHFFFAOYSA-N
XLogP1.27
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.15
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl] carbamate?
The IUPAC name of [3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl] carbamate (CID 170319567) is [3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl] carbamate.
What is the SMILES notation for [3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl] carbamate?
The canonical SMILES for [3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl] carbamate is NC(=O)OC12CC(C(F)F)(C1)C2.
What is the InChIKey of [3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl] carbamate?
The InChIKey is SMJMSOVFUGSINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2NO2/c8-4(9)6-1-7(2-6,3-6)12-5(10)11/h4H,1-3H2,(H2,10,11).
What are the key properties of [3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl] carbamate?
[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl] carbamate has a molecular weight of 177.15 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl] carbamate is sourced from PubChem (CID 170319567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).