methyl 3-(trifluoromethyl)-1,2-benzoxazole-5-carboxylate

C10H6F3NO3 — CID 91756191

IUPACmethyl 3-(trifluoromethyl)-1,2-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2onc(C(F)(F)F)c2c1
InChIInChI=1S/C10H6F3NO3/c1-16-9(15)5-2-3-7-6(4-5)8(14-17-7)10(11,12)13/h2-4H,1H3
InChIKeyRFTZZSGGSZHFKE-UHFFFAOYSA-N
MW245.16 g/mol
LogP2.63
Rot. Bonds1

About methyl 3-(trifluoromethyl)-1,2-benzoxazole-5-carboxylate

methyl 3-(trifluoromethyl)-1,2-benzoxazole-5-carboxylate (PubChem CID 91756191) has the molecular formula C10H6F3NO3 and a molecular weight of 245.16 g/mol. Its IUPAC name is methyl 3-(trifluoromethyl)-1,2-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(trifluoromethyl)-1,2-benzoxazole-5-carboxylate
PubChem CID91756191
Molecular FormulaC10H6F3NO3
Molecular Weight245.16 g/mol
Exact Mass245.03
IUPAC Namemethyl 3-(trifluoromethyl)-1,2-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2onc(C(F)(F)F)c2c1
InChIInChI=1S/C10H6F3NO3/c1-16-9(15)5-2-3-7-6(4-5)8(14-17-7)10(11,12)13/h2-4H,1H3
InChIKeyRFTZZSGGSZHFKE-UHFFFAOYSA-N
XLogP2.63
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-cyclopropyl-1,2-benzoxazole-5-carboxylate
CID 156503323
methyl 3-methyl-1,2-benzoxazole-6-carboxylate
CID 22610095
methyl dibenzofuran-2-carboxylate
CID 3702628
methyl 4-hydroxy-2-oxochromene-6-carboxylate
CID 54690204
methyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-5-carboxylate
CID 59424798
CID 145169423
CID 145169423
methyl 4-methoxy-3-(trifluoromethyl)benzoate
CID 19360538
methyl 5-methoxy-1,2-benzoxazole-3-carboxylate
CID 84820117
methyl 3-phenyl-4-(trifluoromethyl)benzoate
CID 11044155
methyl 3-methylsulfonyl-2-(trifluoromethyl)quinoxaline-6-carboxylate
CID 20821271
methyl 4-[3,5-bis(4-methoxycarbonylphenyl)-2,4,6-tris(trifluoromethyl)phenyl]benzoate
CID 177490253
methyl 4-fluorosulfanyl-3-(trifluoromethyl)benzoate
CID 143638703

Frequently Asked Questions

What is the IUPAC name of methyl 3-(trifluoromethyl)-1,2-benzoxazole-5-carboxylate?
The IUPAC name of methyl 3-(trifluoromethyl)-1,2-benzoxazole-5-carboxylate (CID 91756191) is methyl 3-(trifluoromethyl)-1,2-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 3-(trifluoromethyl)-1,2-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 3-(trifluoromethyl)-1,2-benzoxazole-5-carboxylate is COC(=O)c1ccc2onc(C(F)(F)F)c2c1.
What is the InChIKey of methyl 3-(trifluoromethyl)-1,2-benzoxazole-5-carboxylate?
The InChIKey is RFTZZSGGSZHFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO3/c1-16-9(15)5-2-3-7-6(4-5)8(14-17-7)10(11,12)13/h2-4H,1H3.
What are the key properties of methyl 3-(trifluoromethyl)-1,2-benzoxazole-5-carboxylate?
methyl 3-(trifluoromethyl)-1,2-benzoxazole-5-carboxylate has a molecular weight of 245.16 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(trifluoromethyl)-1,2-benzoxazole-5-carboxylate is sourced from PubChem (CID 91756191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).