tert-butyl N-(2,5-difluorocyclohex-3-en-1-yl)-N-methylcarbamate

C12H19F2NO2 — CID 66890851

IUPACtert-butyl N-(2,5-difluorocyclohex-3-en-1-yl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CC(F)C=CC1F
InChIInChI=1S/C12H19F2NO2/c1-12(2,3)17-11(16)15(4)10-7-8(13)5-6-9(10)14/h5-6,8-10H,7H2,1-4H3
InChIKeyRQFXCOXVPFNSIJ-UHFFFAOYSA-N
MW247.28 g/mol
LogP2.86
Rot. Bonds1

About tert-butyl N-(2,5-difluorocyclohex-3-en-1-yl)-N-methylcarbamate

tert-butyl N-(2,5-difluorocyclohex-3-en-1-yl)-N-methylcarbamate (PubChem CID 66890851) has the molecular formula C12H19F2NO2 and a molecular weight of 247.28 g/mol. Its IUPAC name is tert-butyl N-(2,5-difluorocyclohex-3-en-1-yl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(2,5-difluorocyclohex-3-en-1-yl)-N-methylcarbamate
PubChem CID66890851
Molecular FormulaC12H19F2NO2
Molecular Weight247.28 g/mol
Exact Mass247.14
IUPAC Nametert-butyl N-(2,5-difluorocyclohex-3-en-1-yl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CC(F)C=CC1F
InChIInChI=1S/C12H19F2NO2/c1-12(2,3)17-11(16)15(4)10-7-8(13)5-6-9(10)14/h5-6,8-10H,7H2,1-4H3
InChIKeyRQFXCOXVPFNSIJ-UHFFFAOYSA-N
XLogP2.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,5-difluorocyclohex-3-en-1-yl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(2,5-difluorocyclohex-3-en-1-yl)-N-methylcarbamate (CID 66890851) is tert-butyl N-(2,5-difluorocyclohex-3-en-1-yl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(2,5-difluorocyclohex-3-en-1-yl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(2,5-difluorocyclohex-3-en-1-yl)-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CC(F)C=CC1F.
What is the InChIKey of tert-butyl N-(2,5-difluorocyclohex-3-en-1-yl)-N-methylcarbamate?
The InChIKey is RQFXCOXVPFNSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO2/c1-12(2,3)17-11(16)15(4)10-7-8(13)5-6-9(10)14/h5-6,8-10H,7H2,1-4H3.
What are the key properties of tert-butyl N-(2,5-difluorocyclohex-3-en-1-yl)-N-methylcarbamate?
tert-butyl N-(2,5-difluorocyclohex-3-en-1-yl)-N-methylcarbamate has a molecular weight of 247.28 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,5-difluorocyclohex-3-en-1-yl)-N-methylcarbamate is sourced from PubChem (CID 66890851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).