but-3-yn-2-yl N-[4-(trifluoromethyl)-3-pyridinyl]carbamate

C11H9F3N2O2 — CID 2727131

IUPACbut-3-yn-2-yl N-[4-(trifluoromethyl)-3-pyridinyl]carbamate
SMILESC#CC(C)OC(=O)Nc1cnccc1C(F)(F)F
InChIInChI=1S/C11H9F3N2O2/c1-3-7(2)18-10(17)16-9-6-15-5-4-8(9)11(12,13)14/h1,4-7H,2H3,(H,16,17)
InChIKeyKINMECCWKMLXSW-UHFFFAOYSA-N
MW258.20 g/mol
LogP2.67
Rot. Bonds2

About but-3-yn-2-yl N-[4-(trifluoromethyl)-3-pyridinyl]carbamate

but-3-yn-2-yl N-[4-(trifluoromethyl)-3-pyridinyl]carbamate (PubChem CID 2727131) has the molecular formula C11H9F3N2O2 and a molecular weight of 258.20 g/mol. Its IUPAC name is but-3-yn-2-yl N-[4-(trifluoromethyl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Namebut-3-yn-2-yl N-[4-(trifluoromethyl)-3-pyridinyl]carbamate
PubChem CID2727131
Molecular FormulaC11H9F3N2O2
Molecular Weight258.20 g/mol
Exact Mass258.06
IUPAC Namebut-3-yn-2-yl N-[4-(trifluoromethyl)-3-pyridinyl]carbamate
SMILESC#CC(C)OC(=O)Nc1cnccc1C(F)(F)F
InChIInChI=1S/C11H9F3N2O2/c1-3-7(2)18-10(17)16-9-6-15-5-4-8(9)11(12,13)14/h1,4-7H,2H3,(H,16,17)
InChIKeyKINMECCWKMLXSW-UHFFFAOYSA-N
XLogP2.67
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-yn-2-yl N-[4-(trifluoromethyl)-3-pyridinyl]carbamate?
The IUPAC name of but-3-yn-2-yl N-[4-(trifluoromethyl)-3-pyridinyl]carbamate (CID 2727131) is but-3-yn-2-yl N-[4-(trifluoromethyl)-3-pyridinyl]carbamate.
What is the SMILES notation for but-3-yn-2-yl N-[4-(trifluoromethyl)-3-pyridinyl]carbamate?
The canonical SMILES for but-3-yn-2-yl N-[4-(trifluoromethyl)-3-pyridinyl]carbamate is C#CC(C)OC(=O)Nc1cnccc1C(F)(F)F.
What is the InChIKey of but-3-yn-2-yl N-[4-(trifluoromethyl)-3-pyridinyl]carbamate?
The InChIKey is KINMECCWKMLXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2/c1-3-7(2)18-10(17)16-9-6-15-5-4-8(9)11(12,13)14/h1,4-7H,2H3,(H,16,17).
What are the key properties of but-3-yn-2-yl N-[4-(trifluoromethyl)-3-pyridinyl]carbamate?
but-3-yn-2-yl N-[4-(trifluoromethyl)-3-pyridinyl]carbamate has a molecular weight of 258.20 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-yn-2-yl N-[4-(trifluoromethyl)-3-pyridinyl]carbamate is sourced from PubChem (CID 2727131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).