methyl 4-[5-chloro-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzoate

C12H7ClF3NO3 — CID 139466538

IUPACmethyl 4-[5-chloro-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(C(F)(F)F)oc2Cl)cc1
InChIInChI=1S/C12H7ClF3NO3/c1-19-10(18)7-4-2-6(3-5-7)8-9(13)20-11(17-8)12(14,15)16/h2-5H,1H3
InChIKeyKOOUAVXIBTUJIG-UHFFFAOYSA-N
MW305.64 g/mol
LogP3.80
Rot. Bonds2

About methyl 4-[5-chloro-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzoate

methyl 4-[5-chloro-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzoate (PubChem CID 139466538) has the molecular formula C12H7ClF3NO3 and a molecular weight of 305.64 g/mol. Its IUPAC name is methyl 4-[5-chloro-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-chloro-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzoate
PubChem CID139466538
Molecular FormulaC12H7ClF3NO3
Molecular Weight305.64 g/mol
Exact Mass305.01
IUPAC Namemethyl 4-[5-chloro-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(C(F)(F)F)oc2Cl)cc1
InChIInChI=1S/C12H7ClF3NO3/c1-19-10(18)7-4-2-6(3-5-7)8-9(13)20-11(17-8)12(14,15)16/h2-5H,1H3
InChIKeyKOOUAVXIBTUJIG-UHFFFAOYSA-N
XLogP3.80
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.64
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(4-chlorophenyl)-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate
CID 56930137
methyl 4-phenyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate
CID 56929995
4-[5-chloro-2-(trifluoromethyl)-1,3-oxazol-4-yl]-N-methyl-N-(2-phenoxyethyl)benzamide
CID 139466647
methyl 4-[3,5-bis(4-methoxycarbonylphenyl)-2,4,6-tris(trifluoromethyl)phenyl]benzoate
CID 177490253
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-(3,4-dichlorophenyl)benzoate
CID 18526057
methyl 4-[7-(trifluoromethyl)-3,6-dihydro-2H-1,4-diazepin-5-yl]benzoate
CID 171840130
methyl 4-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate
CID 130232626
methyl 4-(5-methylfuran-2-yl)benzoate
CID 5219873
methyl 4-[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzoate
CID 163208106
methyl 4-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzoate
CID 132514950

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-chloro-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzoate?
The IUPAC name of methyl 4-[5-chloro-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzoate (CID 139466538) is methyl 4-[5-chloro-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzoate.
What is the SMILES notation for methyl 4-[5-chloro-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzoate?
The canonical SMILES for methyl 4-[5-chloro-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzoate is COC(=O)c1ccc(-c2nc(C(F)(F)F)oc2Cl)cc1.
What is the InChIKey of methyl 4-[5-chloro-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzoate?
The InChIKey is KOOUAVXIBTUJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3NO3/c1-19-10(18)7-4-2-6(3-5-7)8-9(13)20-11(17-8)12(14,15)16/h2-5H,1H3.
What are the key properties of methyl 4-[5-chloro-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzoate?
methyl 4-[5-chloro-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzoate has a molecular weight of 305.64 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-chloro-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzoate is sourced from PubChem (CID 139466538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).