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

C12H8ClF3N2O3 — CID 1486860

IUPACmethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2ncc(C(F)(F)F)cc2Cl)noc1C
InChIInChI=1S/C12H8ClF3N2O3/c1-5-8(11(19)20-2)10(18-21-5)9-7(13)3-6(4-17-9)12(14,15)16/h3-4H,1-2H3
InChIKeyXOKDKRGZTVHEIN-UHFFFAOYSA-N
MW320.65 g/mol
LogP3.50
Rot. Bonds2

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

methyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 1486860) has the molecular formula C12H8ClF3N2O3 and a molecular weight of 320.65 g/mol. Its IUPAC name is methyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID1486860
Molecular FormulaC12H8ClF3N2O3
Molecular Weight320.65 g/mol
Exact Mass320.02
IUPAC Namemethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2ncc(C(F)(F)F)cc2Cl)noc1C
InChIInChI=1S/C12H8ClF3N2O3/c1-5-8(11(19)20-2)10(18-21-5)9-7(13)3-6(4-17-9)12(14,15)16/h3-4H,1-2H3
InChIKeyXOKDKRGZTVHEIN-UHFFFAOYSA-N
XLogP3.50
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.65
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate
CID 1486610
[3-[[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carbonyl]amino]cyclohexyl]methylcarbamic acid
CID 22170133
methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2775337
methyl 3-(2-chloro-3-pyridinyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 57425435
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 2800641
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]benzoate
CID 75175960
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,2,2-trifluoroethanone
CID 137346954
methyl 2-fluoro-5-(trifluoromethyl)pyridine-3-carboxylate
CID 118704463
methyl 3-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4-methylbenzoate
CID 4852412
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 103596049
3-chloro-2-[3-methyl-5-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyridine
CID 142577160
1-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2-oxazol-5-yl]-N-methoxy-1-phenylmethanimine
CID 1473749

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate (CID 1486860) is methyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate is COC(=O)c1c(-c2ncc(C(F)(F)F)cc2Cl)noc1C.
What is the InChIKey of methyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is XOKDKRGZTVHEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O3/c1-5-8(11(19)20-2)10(18-21-5)9-7(13)3-6(4-17-9)12(14,15)16/h3-4H,1-2H3.
What are the key properties of methyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate?
methyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 320.65 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 1486860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).