2,2,2-trifluoroethyl N-(1-methyl-6-oxo-3-pyridinyl)carbamate

C9H9F3N2O3 — CID 50988992

IUPAC2,2,2-trifluoroethyl N-(1-methyl-6-oxo-3-pyridinyl)carbamate
SMILESCn1cc(NC(=O)OCC(F)(F)F)ccc1=O
InChIInChI=1S/C9H9F3N2O3/c1-14-4-6(2-3-7(14)15)13-8(16)17-5-9(10,11)12/h2-4H,5H2,1H3,(H,13,16)
InChIKeyNYXCFYGSTNRVIR-UHFFFAOYSA-N
MW250.18 g/mol
LogP1.50
Rot. Bonds2

About 2,2,2-trifluoroethyl N-(1-methyl-6-oxo-3-pyridinyl)carbamate

2,2,2-trifluoroethyl N-(1-methyl-6-oxo-3-pyridinyl)carbamate (PubChem CID 50988992) has the molecular formula C9H9F3N2O3 and a molecular weight of 250.18 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(1-methyl-6-oxo-3-pyridinyl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(1-methyl-6-oxo-3-pyridinyl)carbamate
PubChem CID50988992
Molecular FormulaC9H9F3N2O3
Molecular Weight250.18 g/mol
Exact Mass250.06
IUPAC Name2,2,2-trifluoroethyl N-(1-methyl-6-oxo-3-pyridinyl)carbamate
SMILESCn1cc(NC(=O)OCC(F)(F)F)ccc1=O
InChIInChI=1S/C9H9F3N2O3/c1-14-4-6(2-3-7(14)15)13-8(16)17-5-9(10,11)12/h2-4H,5H2,1H3,(H,13,16)
InChIKeyNYXCFYGSTNRVIR-UHFFFAOYSA-N
XLogP1.50
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-(1-methyl-6-oxo-3-pyridinyl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(1-methyl-6-oxo-3-pyridinyl)carbamate (CID 50988992) is 2,2,2-trifluoroethyl N-(1-methyl-6-oxo-3-pyridinyl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(1-methyl-6-oxo-3-pyridinyl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(1-methyl-6-oxo-3-pyridinyl)carbamate is Cn1cc(NC(=O)OCC(F)(F)F)ccc1=O.
What is the InChIKey of 2,2,2-trifluoroethyl N-(1-methyl-6-oxo-3-pyridinyl)carbamate?
The InChIKey is NYXCFYGSTNRVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3/c1-14-4-6(2-3-7(14)15)13-8(16)17-5-9(10,11)12/h2-4H,5H2,1H3,(H,13,16).
What are the key properties of 2,2,2-trifluoroethyl N-(1-methyl-6-oxo-3-pyridinyl)carbamate?
2,2,2-trifluoroethyl N-(1-methyl-6-oxo-3-pyridinyl)carbamate has a molecular weight of 250.18 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-(1-methyl-6-oxo-3-pyridinyl)carbamate is sourced from PubChem (CID 50988992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).