N-chloro-1-[5-[[2-(6-fluoro-3-pyridinyl)-5-methyl-3-pyridinyl]oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine

C16H16ClFN4O2 — CID 118684746

IUPACN-chloro-1-[5-[[2-(6-fluoro-3-pyridinyl)-5-methyl-3-pyridinyl]oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine
SMILESCc1cnc(-c2ccc(F)nc2)c(OCC2CC(CNCl)=NO2)c1
InChIInChI=1S/C16H16ClFN4O2/c1-10-4-14(23-9-13-5-12(8-21-17)22-24-13)16(20-6-10)11-2-3-15(18)19-7-11/h2-4,6-7,13,21H,5,8-9H2,1H3
InChIKeyZTKVHAUNMRIBJX-UHFFFAOYSA-N
MW350.78 g/mol
LogP2.86
Rot. Bonds6

About N-chloro-1-[5-[[2-(6-fluoro-3-pyridinyl)-5-methyl-3-pyridinyl]oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine

N-chloro-1-[5-[[2-(6-fluoro-3-pyridinyl)-5-methyl-3-pyridinyl]oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine (PubChem CID 118684746) has the molecular formula C16H16ClFN4O2 and a molecular weight of 350.78 g/mol. Its IUPAC name is N-chloro-1-[5-[[2-(6-fluoro-3-pyridinyl)-5-methyl-3-pyridinyl]oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine.

Molecular Properties

Compound NameN-chloro-1-[5-[[2-(6-fluoro-3-pyridinyl)-5-methyl-3-pyridinyl]oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine
PubChem CID118684746
Molecular FormulaC16H16ClFN4O2
Molecular Weight350.78 g/mol
Exact Mass350.09
IUPAC NameN-chloro-1-[5-[[2-(6-fluoro-3-pyridinyl)-5-methyl-3-pyridinyl]oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine
SMILESCc1cnc(-c2ccc(F)nc2)c(OCC2CC(CNCl)=NO2)c1
InChIInChI=1S/C16H16ClFN4O2/c1-10-4-14(23-9-13-5-12(8-21-17)22-24-13)16(20-6-10)11-2-3-15(18)19-7-11/h2-4,6-7,13,21H,5,8-9H2,1H3
InChIKeyZTKVHAUNMRIBJX-UHFFFAOYSA-N
XLogP2.86
TPSA68.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.78
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-chloro-1-[5-[[2-(6-fluoro-3-pyridinyl)-5-methyl-3-pyridinyl]oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine?
The IUPAC name of N-chloro-1-[5-[[2-(6-fluoro-3-pyridinyl)-5-methyl-3-pyridinyl]oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine (CID 118684746) is N-chloro-1-[5-[[2-(6-fluoro-3-pyridinyl)-5-methyl-3-pyridinyl]oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine.
What is the SMILES notation for N-chloro-1-[5-[[2-(6-fluoro-3-pyridinyl)-5-methyl-3-pyridinyl]oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine?
The canonical SMILES for N-chloro-1-[5-[[2-(6-fluoro-3-pyridinyl)-5-methyl-3-pyridinyl]oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine is Cc1cnc(-c2ccc(F)nc2)c(OCC2CC(CNCl)=NO2)c1.
What is the InChIKey of N-chloro-1-[5-[[2-(6-fluoro-3-pyridinyl)-5-methyl-3-pyridinyl]oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine?
The InChIKey is ZTKVHAUNMRIBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4O2/c1-10-4-14(23-9-13-5-12(8-21-17)22-24-13)16(20-6-10)11-2-3-15(18)19-7-11/h2-4,6-7,13,21H,5,8-9H2,1H3.
What are the key properties of N-chloro-1-[5-[[2-(6-fluoro-3-pyridinyl)-5-methyl-3-pyridinyl]oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine?
N-chloro-1-[5-[[2-(6-fluoro-3-pyridinyl)-5-methyl-3-pyridinyl]oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine has a molecular weight of 350.78 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-1-[5-[[2-(6-fluoro-3-pyridinyl)-5-methyl-3-pyridinyl]oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine is sourced from PubChem (CID 118684746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).