ethyl N-(5-chloro-3,6-difluoro-2-pyridinyl)carbamate

C8H7ClF2N2O2 — CID 171666504

IUPACethyl N-(5-chloro-3,6-difluoro-2-pyridinyl)carbamate
SMILESCCOC(=O)Nc1nc(F)c(Cl)cc1F
InChIInChI=1S/C8H7ClF2N2O2/c1-2-15-8(14)13-7-5(10)3-4(9)6(11)12-7/h3H,2H2,1H3,(H,12,13,14)
InChIKeyPMZOXPTVAPPCFC-UHFFFAOYSA-N
MW236.60 g/mol
LogP2.58
Rot. Bonds2

About ethyl N-(5-chloro-3,6-difluoro-2-pyridinyl)carbamate

ethyl N-(5-chloro-3,6-difluoro-2-pyridinyl)carbamate (PubChem CID 171666504) has the molecular formula C8H7ClF2N2O2 and a molecular weight of 236.60 g/mol. Its IUPAC name is ethyl N-(5-chloro-3,6-difluoro-2-pyridinyl)carbamate.

Molecular Properties

Compound Nameethyl N-(5-chloro-3,6-difluoro-2-pyridinyl)carbamate
PubChem CID171666504
Molecular FormulaC8H7ClF2N2O2
Molecular Weight236.60 g/mol
Exact Mass236.02
IUPAC Nameethyl N-(5-chloro-3,6-difluoro-2-pyridinyl)carbamate
SMILESCCOC(=O)Nc1nc(F)c(Cl)cc1F
InChIInChI=1S/C8H7ClF2N2O2/c1-2-15-8(14)13-7-5(10)3-4(9)6(11)12-7/h3H,2H2,1H3,(H,12,13,14)
InChIKeyPMZOXPTVAPPCFC-UHFFFAOYSA-N
XLogP2.58
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.60
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(5-chloro-3,6-difluoro-2-pyridinyl)carbamate?
The IUPAC name of ethyl N-(5-chloro-3,6-difluoro-2-pyridinyl)carbamate (CID 171666504) is ethyl N-(5-chloro-3,6-difluoro-2-pyridinyl)carbamate.
What is the SMILES notation for ethyl N-(5-chloro-3,6-difluoro-2-pyridinyl)carbamate?
The canonical SMILES for ethyl N-(5-chloro-3,6-difluoro-2-pyridinyl)carbamate is CCOC(=O)Nc1nc(F)c(Cl)cc1F.
What is the InChIKey of ethyl N-(5-chloro-3,6-difluoro-2-pyridinyl)carbamate?
The InChIKey is PMZOXPTVAPPCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF2N2O2/c1-2-15-8(14)13-7-5(10)3-4(9)6(11)12-7/h3H,2H2,1H3,(H,12,13,14).
What are the key properties of ethyl N-(5-chloro-3,6-difluoro-2-pyridinyl)carbamate?
ethyl N-(5-chloro-3,6-difluoro-2-pyridinyl)carbamate has a molecular weight of 236.60 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(5-chloro-3,6-difluoro-2-pyridinyl)carbamate is sourced from PubChem (CID 171666504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).