methyl 4-[5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzoate

C13H12F3NO3 — CID 134960292

IUPACmethyl 4-[5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2=NCC(CC(F)(F)F)O2)cc1
InChIInChI=1S/C13H12F3NO3/c1-19-12(18)9-4-2-8(3-5-9)11-17-7-10(20-11)6-13(14,15)16/h2-5,10H,6-7H2,1H3
InChIKeyBTWYKTIMOFMOSV-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.57
Rot. Bonds3

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

methyl 4-[5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzoate (PubChem CID 134960292) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is methyl 4-[5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzoate
PubChem CID134960292
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Namemethyl 4-[5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2=NCC(CC(F)(F)F)O2)cc1
InChIInChI=1S/C13H12F3NO3/c1-19-12(18)9-4-2-8(3-5-9)11-17-7-10(20-11)6-13(14,15)16/h2-5,10H,6-7H2,1H3
InChIKeyBTWYKTIMOFMOSV-UHFFFAOYSA-N
XLogP2.57
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzoate with MolForge

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Related Compounds

1-[4-(4,5-Dihydro-1,3-oxazol-2-yl)phenyl]-2,2-dimethylpropan-1-one
CID 10799530
4-(Diaminomethylideneamino)butyl 4-(trifluoromethyl)benzoate
CID 162663631
Terephthalic acid, propyl 1,1,1-trifluoroprop-2-yl ester
CID 91739640
Propan-2-yl 4-(trifluoromethyl)benzoate
CID 599700
4-Trifluoromethylbenzoic acid, 3-pentyl ester
CID 91726196
methyl 4-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]benzoate
CID 134966815
4-[5-(Fluoromethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzaldehyde
CID 154715179
Methyl 4-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)benzoate
CID 101417790
Methyl 4-(4,5-dihydrooxazol-2-yl)benzoate
CID 10703416
Methyl 4-(methyliminomethyl)benzoate
CID 11435260
Methyl 4-[(2-methoxy-2-oxoethyl)iminomethyl]benzoate
CID 102201539
1-Methylbutyl 4-(trifluoromethyl)benzoate
CID 551102

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzoate?
The IUPAC name of methyl 4-[5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzoate (CID 134960292) is methyl 4-[5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzoate is COC(=O)c1ccc(C2=NCC(CC(F)(F)F)O2)cc1.
What is the InChIKey of methyl 4-[5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzoate?
The InChIKey is BTWYKTIMOFMOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-19-12(18)9-4-2-8(3-5-9)11-17-7-10(20-11)6-13(14,15)16/h2-5,10H,6-7H2,1H3.
What are the key properties of methyl 4-[5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzoate?
methyl 4-[5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzoate has a molecular weight of 287.24 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzoate is sourced from PubChem (CID 134960292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).