ethyl N-[[4-(trifluoromethyl)-2-pyridinyl]amino]carbamate

C9H10F3N3O2 — CID 590338

IUPACethyl N-[[4-(trifluoromethyl)-2-pyridinyl]amino]carbamate
SMILESCCOC(=O)NNc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C9H10F3N3O2/c1-2-17-8(16)15-14-7-5-6(3-4-13-7)9(10,11)12/h3-5H,2H2,1H3,(H,13,14)(H,15,16)
InChIKeyINDHBOLSKUAZOG-UHFFFAOYSA-N
MW249.19 g/mol
LogP2.17
Rot. Bonds3

About ethyl N-[[4-(trifluoromethyl)-2-pyridinyl]amino]carbamate

ethyl N-[[4-(trifluoromethyl)-2-pyridinyl]amino]carbamate (PubChem CID 590338) has the molecular formula C9H10F3N3O2 and a molecular weight of 249.19 g/mol. Its IUPAC name is ethyl N-[[4-(trifluoromethyl)-2-pyridinyl]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[[4-(trifluoromethyl)-2-pyridinyl]amino]carbamate
PubChem CID590338
Molecular FormulaC9H10F3N3O2
Molecular Weight249.19 g/mol
Exact Mass249.07
IUPAC Nameethyl N-[[4-(trifluoromethyl)-2-pyridinyl]amino]carbamate
SMILESCCOC(=O)NNc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C9H10F3N3O2/c1-2-17-8(16)15-14-7-5-6(3-4-13-7)9(10,11)12/h3-5H,2H2,1H3,(H,13,14)(H,15,16)
InChIKeyINDHBOLSKUAZOG-UHFFFAOYSA-N
XLogP2.17
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[4-(trifluoromethyl)-2-pyridinyl]amino]carbamate?
The IUPAC name of ethyl N-[[4-(trifluoromethyl)-2-pyridinyl]amino]carbamate (CID 590338) is ethyl N-[[4-(trifluoromethyl)-2-pyridinyl]amino]carbamate.
What is the SMILES notation for ethyl N-[[4-(trifluoromethyl)-2-pyridinyl]amino]carbamate?
The canonical SMILES for ethyl N-[[4-(trifluoromethyl)-2-pyridinyl]amino]carbamate is CCOC(=O)NNc1cc(C(F)(F)F)ccn1.
What is the InChIKey of ethyl N-[[4-(trifluoromethyl)-2-pyridinyl]amino]carbamate?
The InChIKey is INDHBOLSKUAZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2/c1-2-17-8(16)15-14-7-5-6(3-4-13-7)9(10,11)12/h3-5H,2H2,1H3,(H,13,14)(H,15,16).
What are the key properties of ethyl N-[[4-(trifluoromethyl)-2-pyridinyl]amino]carbamate?
ethyl N-[[4-(trifluoromethyl)-2-pyridinyl]amino]carbamate has a molecular weight of 249.19 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[4-(trifluoromethyl)-2-pyridinyl]amino]carbamate is sourced from PubChem (CID 590338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).