(1-deuterio-2,2-difluoroethenyl) N,N-diethylcarbamate

C7H11F2NO2 — CID 62706525

IUPAC(1-deuterio-2,2-difluoroethenyl) N,N-diethylcarbamate
SMILES[2H]C(OC(=O)N(CC)CC)=C(F)F
InChIInChI=1S/C7H11F2NO2/c1-3-10(4-2)7(11)12-5-6(8)9/h5H,3-4H2,1-2H3/i5D
InChIKeyFLOPJCARDFFPIX-UICOGKGYSA-N
MW180.17 g/mol
LogP2.20
Rot. Bonds3

About (1-deuterio-2,2-difluoroethenyl) N,N-diethylcarbamate

(1-deuterio-2,2-difluoroethenyl) N,N-diethylcarbamate (PubChem CID 62706525) has the molecular formula C7H11F2NO2 and a molecular weight of 180.17 g/mol. Its IUPAC name is (1-deuterio-2,2-difluoroethenyl) N,N-diethylcarbamate.

Molecular Properties

Compound Name(1-deuterio-2,2-difluoroethenyl) N,N-diethylcarbamate
PubChem CID62706525
Molecular FormulaC7H11F2NO2
Molecular Weight180.17 g/mol
Exact Mass180.08
IUPAC Name(1-deuterio-2,2-difluoroethenyl) N,N-diethylcarbamate
SMILES[2H]C(OC(=O)N(CC)CC)=C(F)F
InChIInChI=1S/C7H11F2NO2/c1-3-10(4-2)7(11)12-5-6(8)9/h5H,3-4H2,1-2H3/i5D
InChIKeyFLOPJCARDFFPIX-UICOGKGYSA-N
XLogP2.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-deuterio-2,2-difluoroethenyl) N,N-diethylcarbamate?
The IUPAC name of (1-deuterio-2,2-difluoroethenyl) N,N-diethylcarbamate (CID 62706525) is (1-deuterio-2,2-difluoroethenyl) N,N-diethylcarbamate.
What is the SMILES notation for (1-deuterio-2,2-difluoroethenyl) N,N-diethylcarbamate?
The canonical SMILES for (1-deuterio-2,2-difluoroethenyl) N,N-diethylcarbamate is [2H]C(OC(=O)N(CC)CC)=C(F)F.
What is the InChIKey of (1-deuterio-2,2-difluoroethenyl) N,N-diethylcarbamate?
The InChIKey is FLOPJCARDFFPIX-UICOGKGYSA-N. The full InChI is InChI=1S/C7H11F2NO2/c1-3-10(4-2)7(11)12-5-6(8)9/h5H,3-4H2,1-2H3/i5D.
What are the key properties of (1-deuterio-2,2-difluoroethenyl) N,N-diethylcarbamate?
(1-deuterio-2,2-difluoroethenyl) N,N-diethylcarbamate has a molecular weight of 180.17 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-deuterio-2,2-difluoroethenyl) N,N-diethylcarbamate is sourced from PubChem (CID 62706525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).