5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3H-[1,3]oxazolo[4,5-c]pyridine-2,4-dione

C14H8ClF3N2O3 — CID 22271293

IUPAC5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3H-[1,3]oxazolo[4,5-c]pyridine-2,4-dione
SMILESO=c1[nH]c2c(=O)n(Cc3cc(C(F)(F)F)ccc3Cl)ccc2o1
InChIInChI=1S/C14H8ClF3N2O3/c15-9-2-1-8(14(16,17)18)5-7(9)6-20-4-3-10-11(12(20)21)19-13(22)23-10/h1-5H,6H2,(H,19,22)
InChIKeyYTSHFBSPGHCIDH-UHFFFAOYSA-N
MW344.68 g/mol
LogP3.00
Rot. Bonds2

About 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3H-[1,3]oxazolo[4,5-c]pyridine-2,4-dione

5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3H-[1,3]oxazolo[4,5-c]pyridine-2,4-dione (PubChem CID 22271293) has the molecular formula C14H8ClF3N2O3 and a molecular weight of 344.68 g/mol. Its IUPAC name is 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3H-[1,3]oxazolo[4,5-c]pyridine-2,4-dione.

Molecular Properties

Compound Name5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3H-[1,3]oxazolo[4,5-c]pyridine-2,4-dione
PubChem CID22271293
Molecular FormulaC14H8ClF3N2O3
Molecular Weight344.68 g/mol
Exact Mass344.02
IUPAC Name5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3H-[1,3]oxazolo[4,5-c]pyridine-2,4-dione
SMILESO=c1[nH]c2c(=O)n(Cc3cc(C(F)(F)F)ccc3Cl)ccc2o1
InChIInChI=1S/C14H8ClF3N2O3/c15-9-2-1-8(14(16,17)18)5-7(9)6-20-4-3-10-11(12(20)21)19-13(22)23-10/h1-5H,6H2,(H,19,22)
InChIKeyYTSHFBSPGHCIDH-UHFFFAOYSA-N
XLogP3.00
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.68
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3H-[1,3]oxazolo[4,5-c]pyridine-2,4-dione?
The IUPAC name of 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3H-[1,3]oxazolo[4,5-c]pyridine-2,4-dione (CID 22271293) is 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3H-[1,3]oxazolo[4,5-c]pyridine-2,4-dione.
What is the SMILES notation for 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3H-[1,3]oxazolo[4,5-c]pyridine-2,4-dione?
The canonical SMILES for 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3H-[1,3]oxazolo[4,5-c]pyridine-2,4-dione is O=c1[nH]c2c(=O)n(Cc3cc(C(F)(F)F)ccc3Cl)ccc2o1.
What is the InChIKey of 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3H-[1,3]oxazolo[4,5-c]pyridine-2,4-dione?
The InChIKey is YTSHFBSPGHCIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3N2O3/c15-9-2-1-8(14(16,17)18)5-7(9)6-20-4-3-10-11(12(20)21)19-13(22)23-10/h1-5H,6H2,(H,19,22).
What are the key properties of 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3H-[1,3]oxazolo[4,5-c]pyridine-2,4-dione?
5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3H-[1,3]oxazolo[4,5-c]pyridine-2,4-dione has a molecular weight of 344.68 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3H-[1,3]oxazolo[4,5-c]pyridine-2,4-dione is sourced from PubChem (CID 22271293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).