tert-butyl N-(6-chloro-5-fluoro-3-pyridinyl)-N-phosphanylcarbamate

C10H13ClFN2O2P — CID 58365116

IUPACtert-butyl N-(6-chloro-5-fluoro-3-pyridinyl)-N-phosphanylcarbamate
SMILESCC(C)(C)OC(=O)N(P)c1cnc(Cl)c(F)c1
InChIInChI=1S/C10H13ClFN2O2P/c1-10(2,3)16-9(15)14(17)6-4-7(12)8(11)13-5-6/h4-5H,17H2,1-3H3
InChIKeyNIWYNHWRKLWNSS-UHFFFAOYSA-N
MW278.65 g/mol
LogP3.41
Rot. Bonds1

About tert-butyl N-(6-chloro-5-fluoro-3-pyridinyl)-N-phosphanylcarbamate

tert-butyl N-(6-chloro-5-fluoro-3-pyridinyl)-N-phosphanylcarbamate (PubChem CID 58365116) has the molecular formula C10H13ClFN2O2P and a molecular weight of 278.65 g/mol. Its IUPAC name is tert-butyl N-(6-chloro-5-fluoro-3-pyridinyl)-N-phosphanylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(6-chloro-5-fluoro-3-pyridinyl)-N-phosphanylcarbamate
PubChem CID58365116
Molecular FormulaC10H13ClFN2O2P
Molecular Weight278.65 g/mol
Exact Mass278.04
IUPAC Nametert-butyl N-(6-chloro-5-fluoro-3-pyridinyl)-N-phosphanylcarbamate
SMILESCC(C)(C)OC(=O)N(P)c1cnc(Cl)c(F)c1
InChIInChI=1S/C10H13ClFN2O2P/c1-10(2,3)16-9(15)14(17)6-4-7(12)8(11)13-5-6/h4-5H,17H2,1-3H3
InChIKeyNIWYNHWRKLWNSS-UHFFFAOYSA-N
XLogP3.41
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.65
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-chloro-5-fluoro-3-pyridinyl)-N-phosphanylcarbamate?
The IUPAC name of tert-butyl N-(6-chloro-5-fluoro-3-pyridinyl)-N-phosphanylcarbamate (CID 58365116) is tert-butyl N-(6-chloro-5-fluoro-3-pyridinyl)-N-phosphanylcarbamate.
What is the SMILES notation for tert-butyl N-(6-chloro-5-fluoro-3-pyridinyl)-N-phosphanylcarbamate?
The canonical SMILES for tert-butyl N-(6-chloro-5-fluoro-3-pyridinyl)-N-phosphanylcarbamate is CC(C)(C)OC(=O)N(P)c1cnc(Cl)c(F)c1.
What is the InChIKey of tert-butyl N-(6-chloro-5-fluoro-3-pyridinyl)-N-phosphanylcarbamate?
The InChIKey is NIWYNHWRKLWNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFN2O2P/c1-10(2,3)16-9(15)14(17)6-4-7(12)8(11)13-5-6/h4-5H,17H2,1-3H3.
What are the key properties of tert-butyl N-(6-chloro-5-fluoro-3-pyridinyl)-N-phosphanylcarbamate?
tert-butyl N-(6-chloro-5-fluoro-3-pyridinyl)-N-phosphanylcarbamate has a molecular weight of 278.65 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-chloro-5-fluoro-3-pyridinyl)-N-phosphanylcarbamate is sourced from PubChem (CID 58365116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).