4-[(6-chloro-3-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]-3H-1,3-oxazol-2-one

C11H9ClF3N3O2 — CID 123867893

IUPAC4-[(6-chloro-3-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]-3H-1,3-oxazol-2-one
SMILESO=c1[nH]c(N(Cc2ccc(Cl)nc2)CC(F)(F)F)co1
InChIInChI=1S/C11H9ClF3N3O2/c12-8-2-1-7(3-16-8)4-18(6-11(13,14)15)9-5-20-10(19)17-9/h1-3,5H,4,6H2,(H,17,19)
InChIKeyDYRCOOQWLRPMLU-UHFFFAOYSA-N
MW307.66 g/mol
LogP2.59
Rot. Bonds4

About 4-[(6-chloro-3-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]-3H-1,3-oxazol-2-one

4-[(6-chloro-3-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]-3H-1,3-oxazol-2-one (PubChem CID 123867893) has the molecular formula C11H9ClF3N3O2 and a molecular weight of 307.66 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]-3H-1,3-oxazol-2-one.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]-3H-1,3-oxazol-2-one
PubChem CID123867893
Molecular FormulaC11H9ClF3N3O2
Molecular Weight307.66 g/mol
Exact Mass307.03
IUPAC Name4-[(6-chloro-3-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]-3H-1,3-oxazol-2-one
SMILESO=c1[nH]c(N(Cc2ccc(Cl)nc2)CC(F)(F)F)co1
InChIInChI=1S/C11H9ClF3N3O2/c12-8-2-1-7(3-16-8)4-18(6-11(13,14)15)9-5-20-10(19)17-9/h1-3,5H,4,6H2,(H,17,19)
InChIKeyDYRCOOQWLRPMLU-UHFFFAOYSA-N
XLogP2.59
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.66
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[(6-chloro-3-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]-3H-1,3-oxazol-2-one?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]-3H-1,3-oxazol-2-one (CID 123867893) is 4-[(6-chloro-3-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]-3H-1,3-oxazol-2-one.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]-3H-1,3-oxazol-2-one?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]-3H-1,3-oxazol-2-one is O=c1[nH]c(N(Cc2ccc(Cl)nc2)CC(F)(F)F)co1.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]-3H-1,3-oxazol-2-one?
The InChIKey is DYRCOOQWLRPMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3N3O2/c12-8-2-1-7(3-16-8)4-18(6-11(13,14)15)9-5-20-10(19)17-9/h1-3,5H,4,6H2,(H,17,19).
What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]-3H-1,3-oxazol-2-one?
4-[(6-chloro-3-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]-3H-1,3-oxazol-2-one has a molecular weight of 307.66 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]-3H-1,3-oxazol-2-one is sourced from PubChem (CID 123867893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).