2,2,2-trifluoroethyl N,N-bis(cyanomethyl)carbamate

C7H6F3N3O2 — CID 65173383

IUPAC2,2,2-trifluoroethyl N,N-bis(cyanomethyl)carbamate
SMILESN#CCN(CC#N)C(=O)OCC(F)(F)F
InChIInChI=1S/C7H6F3N3O2/c8-7(9,10)5-15-6(14)13(3-1-11)4-2-12/h3-5H2
InChIKeyOJWILMRWGXKTJJ-UHFFFAOYSA-N
MW221.14 g/mol
LogP1.03
Rot. Bonds3

About 2,2,2-trifluoroethyl N,N-bis(cyanomethyl)carbamate

2,2,2-trifluoroethyl N,N-bis(cyanomethyl)carbamate (PubChem CID 65173383) has the molecular formula C7H6F3N3O2 and a molecular weight of 221.14 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N,N-bis(cyanomethyl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N,N-bis(cyanomethyl)carbamate
PubChem CID65173383
Molecular FormulaC7H6F3N3O2
Molecular Weight221.14 g/mol
Exact Mass221.04
IUPAC Name2,2,2-trifluoroethyl N,N-bis(cyanomethyl)carbamate
SMILESN#CCN(CC#N)C(=O)OCC(F)(F)F
InChIInChI=1S/C7H6F3N3O2/c8-7(9,10)5-15-6(14)13(3-1-11)4-2-12/h3-5H2
InChIKeyOJWILMRWGXKTJJ-UHFFFAOYSA-N
XLogP1.03
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.14
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoroethyl N,N-bis(cyanomethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N,N-bis(cyanomethyl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N,N-bis(cyanomethyl)carbamate (CID 65173383) is 2,2,2-trifluoroethyl N,N-bis(cyanomethyl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N,N-bis(cyanomethyl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N,N-bis(cyanomethyl)carbamate is N#CCN(CC#N)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N,N-bis(cyanomethyl)carbamate?
The InChIKey is OJWILMRWGXKTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N3O2/c8-7(9,10)5-15-6(14)13(3-1-11)4-2-12/h3-5H2.
What are the key properties of 2,2,2-trifluoroethyl N,N-bis(cyanomethyl)carbamate?
2,2,2-trifluoroethyl N,N-bis(cyanomethyl)carbamate has a molecular weight of 221.14 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N,N-bis(cyanomethyl)carbamate is sourced from PubChem (CID 65173383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).