2,2,2-trifluoroethylcarbamoyl N-(2,2,2-trifluoroethyl)carbamate

C6H6F6N2O3 — CID 175955697

IUPAC2,2,2-trifluoroethylcarbamoyl N-(2,2,2-trifluoroethyl)carbamate
SMILESO=C(NCC(F)(F)F)OC(=O)NCC(F)(F)F
InChIInChI=1S/C6H6F6N2O3/c7-5(8,9)1-13-3(15)17-4(16)14-2-6(10,11)12/h1-2H2,(H,13,15)(H,14,16)
InChIKeyGDCPLKJCUDOROG-UHFFFAOYSA-N
MW268.11 g/mol
LogP1.55
Rot. Bonds2

About 2,2,2-trifluoroethylcarbamoyl N-(2,2,2-trifluoroethyl)carbamate

2,2,2-trifluoroethylcarbamoyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 175955697) has the molecular formula C6H6F6N2O3 and a molecular weight of 268.11 g/mol. Its IUPAC name is 2,2,2-trifluoroethylcarbamoyl N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethylcarbamoyl N-(2,2,2-trifluoroethyl)carbamate
PubChem CID175955697
Molecular FormulaC6H6F6N2O3
Molecular Weight268.11 g/mol
Exact Mass268.03
IUPAC Name2,2,2-trifluoroethylcarbamoyl N-(2,2,2-trifluoroethyl)carbamate
SMILESO=C(NCC(F)(F)F)OC(=O)NCC(F)(F)F
InChIInChI=1S/C6H6F6N2O3/c7-5(8,9)1-13-3(15)17-4(16)14-2-6(10,11)12/h1-2H2,(H,13,15)(H,14,16)
InChIKeyGDCPLKJCUDOROG-UHFFFAOYSA-N
XLogP1.55
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoroethylcarbamoyl N-(2,2,2-trifluoroethyl)carbamate with MolForge

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

Launch Full Analysis

Related Compounds

N-(2,2,2-trifluoroethyl)acetamide
CID 23168969
2-cyclohexylethyl N-(2,2,2-trifluoroethyl)carbamate
CID 70951802
methyl N-(2,2-difluoropropyl)carbamate
CID 90076527
N'-(2,2,2-trifluoroethyl)propanediamide
CID 87594985
2-(chloroamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 118369505
1-(2,2,2-trifluoroethyl)-3-(3,3,3-trifluoropropyl)urea
CID 115662977
ethyl 2-(2,2,2-trifluoroethylcarbamoylamino)acetate
CID 43384954
(2S)-N-(2,2,2-trifluoroethyl)aziridine-2-carboxamide
CID 97184752
2,3-dimethyl-4-oxo-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
CID 76991747
cis-(1S,2R)-1-N,2-N-bis(2,2,2-trifluoroethyl)cyclopentane-1,2-dicarboxamide
CID 97068565
2-amino-N-(2,2,2-trifluoroethyl)propanamide
CID 24690825
1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 113223589

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethylcarbamoyl N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of 2,2,2-trifluoroethylcarbamoyl N-(2,2,2-trifluoroethyl)carbamate (CID 175955697) is 2,2,2-trifluoroethylcarbamoyl N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethylcarbamoyl N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethylcarbamoyl N-(2,2,2-trifluoroethyl)carbamate is O=C(NCC(F)(F)F)OC(=O)NCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethylcarbamoyl N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is GDCPLKJCUDOROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F6N2O3/c7-5(8,9)1-13-3(15)17-4(16)14-2-6(10,11)12/h1-2H2,(H,13,15)(H,14,16).
What are the key properties of 2,2,2-trifluoroethylcarbamoyl N-(2,2,2-trifluoroethyl)carbamate?
2,2,2-trifluoroethylcarbamoyl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 268.11 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethylcarbamoyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 175955697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).