ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate

C13H10ClF3N2O3 — CID 1486610

IUPACethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ncc(C(F)(F)F)cc2Cl)noc1C
InChIInChI=1S/C13H10ClF3N2O3/c1-3-21-12(20)9-6(2)22-19-11(9)10-8(14)4-7(5-18-10)13(15,16)17/h4-5H,3H2,1-2H3
InChIKeyLVNDHDPALATULZ-UHFFFAOYSA-N
MW334.68 g/mol
LogP3.89
Rot. Bonds3

About ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate

ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 1486610) has the molecular formula C13H10ClF3N2O3 and a molecular weight of 334.68 g/mol. Its IUPAC name is ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID1486610
Molecular FormulaC13H10ClF3N2O3
Molecular Weight334.68 g/mol
Exact Mass334.03
IUPAC Nameethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ncc(C(F)(F)F)cc2Cl)noc1C
InChIInChI=1S/C13H10ClF3N2O3/c1-3-21-12(20)9-6(2)22-19-11(9)10-8(14)4-7(5-18-10)13(15,16)17/h4-5H,3H2,1-2H3
InChIKeyLVNDHDPALATULZ-UHFFFAOYSA-N
XLogP3.89
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.68
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate
CID 1486860
ethyl 5-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole-4-carboxylate
CID 134588386
[3-[[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carbonyl]amino]cyclohexyl]methylcarbamic acid
CID 22170133
ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxo-4H-1,2,4-triazine-6-carboxylate
CID 136768831
ethyl 3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 134588402
ethyl 5-methyl-3-[6-(trifluoromethyl)pyridazin-3-yl]-1,2-oxazole-4-carboxylate
CID 146272918
ethyl 5-anilino-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazine-6-carboxylate
CID 110208611
ethyl 5-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-carboxylate
CID 134367383
ethyl (2R)-2-bromo-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 124583640
ethyl 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylate
CID 163342934
ethyl 3-iodo-5-(trifluoromethyl)pyridine-2-carboxylate
CID 133096652
2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]-N-ethoxy-2-oxoacetamide
CID 152542515

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate (CID 1486610) is ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate is CCOC(=O)c1c(-c2ncc(C(F)(F)F)cc2Cl)noc1C.
What is the InChIKey of ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is LVNDHDPALATULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O3/c1-3-21-12(20)9-6(2)22-19-11(9)10-8(14)4-7(5-18-10)13(15,16)17/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate?
ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 334.68 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 1486610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).