prop-2-ynyl N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]carbamate

C10H6ClF3N2O2 — CID 534119

IUPACprop-2-ynyl N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]carbamate
SMILESC#CCOC(=O)Nc1cnc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C10H6ClF3N2O2/c1-2-3-18-9(17)16-6-4-7(10(12,13)14)8(11)15-5-6/h1,4-5H,3H2,(H,16,17)
InChIKeyDLUIRFWHCUVOTI-UHFFFAOYSA-N
MW278.62 g/mol
LogP2.94
Rot. Bonds2

About prop-2-ynyl N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]carbamate

prop-2-ynyl N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]carbamate (PubChem CID 534119) has the molecular formula C10H6ClF3N2O2 and a molecular weight of 278.62 g/mol. Its IUPAC name is prop-2-ynyl N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Nameprop-2-ynyl N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]carbamate
PubChem CID534119
Molecular FormulaC10H6ClF3N2O2
Molecular Weight278.62 g/mol
Exact Mass278.01
IUPAC Nameprop-2-ynyl N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]carbamate
SMILESC#CCOC(=O)Nc1cnc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C10H6ClF3N2O2/c1-2-3-18-9(17)16-6-4-7(10(12,13)14)8(11)15-5-6/h1,4-5H,3H2,(H,16,17)
InChIKeyDLUIRFWHCUVOTI-UHFFFAOYSA-N
XLogP2.94
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.62
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]carbamate?
The IUPAC name of prop-2-ynyl N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]carbamate (CID 534119) is prop-2-ynyl N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]carbamate.
What is the SMILES notation for prop-2-ynyl N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]carbamate?
The canonical SMILES for prop-2-ynyl N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]carbamate is C#CCOC(=O)Nc1cnc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of prop-2-ynyl N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]carbamate?
The InChIKey is DLUIRFWHCUVOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF3N2O2/c1-2-3-18-9(17)16-6-4-7(10(12,13)14)8(11)15-5-6/h1,4-5H,3H2,(H,16,17).
What are the key properties of prop-2-ynyl N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]carbamate?
prop-2-ynyl N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]carbamate has a molecular weight of 278.62 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]carbamate is sourced from PubChem (CID 534119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).