methyl N-[(1-chloro-2,2,2-trifluoroethylidene)amino]carbamate

C4H4ClF3N2O2 — CID 54467048

IUPACmethyl N-[(1-chloro-2,2,2-trifluoroethylidene)amino]carbamate
SMILESCOC(=O)NN=C(Cl)C(F)(F)F
InChIInChI=1S/C4H4ClF3N2O2/c1-12-3(11)10-9-2(5)4(6,7)8/h1H3,(H,10,11)
InChIKeyXFPYKMSISGZQJJ-UHFFFAOYSA-N
MW204.53 g/mol
LogP1.46
Rot. Bonds1

About methyl N-[(1-chloro-2,2,2-trifluoroethylidene)amino]carbamate

methyl N-[(1-chloro-2,2,2-trifluoroethylidene)amino]carbamate (PubChem CID 54467048) has the molecular formula C4H4ClF3N2O2 and a molecular weight of 204.53 g/mol. Its IUPAC name is methyl N-[(1-chloro-2,2,2-trifluoroethylidene)amino]carbamate.

Molecular Properties

Compound Namemethyl N-[(1-chloro-2,2,2-trifluoroethylidene)amino]carbamate
PubChem CID54467048
Molecular FormulaC4H4ClF3N2O2
Molecular Weight204.53 g/mol
Exact Mass203.99
IUPAC Namemethyl N-[(1-chloro-2,2,2-trifluoroethylidene)amino]carbamate
SMILESCOC(=O)NN=C(Cl)C(F)(F)F
InChIInChI=1S/C4H4ClF3N2O2/c1-12-3(11)10-9-2(5)4(6,7)8/h1H3,(H,10,11)
InChIKeyXFPYKMSISGZQJJ-UHFFFAOYSA-N
XLogP1.46
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.53
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1-chloro-2,2,2-trifluoroethylidene)amino]carbamate?
The IUPAC name of methyl N-[(1-chloro-2,2,2-trifluoroethylidene)amino]carbamate (CID 54467048) is methyl N-[(1-chloro-2,2,2-trifluoroethylidene)amino]carbamate.
What is the SMILES notation for methyl N-[(1-chloro-2,2,2-trifluoroethylidene)amino]carbamate?
The canonical SMILES for methyl N-[(1-chloro-2,2,2-trifluoroethylidene)amino]carbamate is COC(=O)NN=C(Cl)C(F)(F)F.
What is the InChIKey of methyl N-[(1-chloro-2,2,2-trifluoroethylidene)amino]carbamate?
The InChIKey is XFPYKMSISGZQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClF3N2O2/c1-12-3(11)10-9-2(5)4(6,7)8/h1H3,(H,10,11).
What are the key properties of methyl N-[(1-chloro-2,2,2-trifluoroethylidene)amino]carbamate?
methyl N-[(1-chloro-2,2,2-trifluoroethylidene)amino]carbamate has a molecular weight of 204.53 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1-chloro-2,2,2-trifluoroethylidene)amino]carbamate is sourced from PubChem (CID 54467048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).