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

C19H13F4NO3 — CID 8648020

IUPAC[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 3-(trifluoromethyl)benzoate
SMILESCc1c(COC(=O)c2cccc(C(F)(F)F)c2)noc1-c1ccc(F)cc1
InChIInChI=1S/C19H13F4NO3/c1-11-16(24-27-17(11)12-5-7-15(20)8-6-12)10-26-18(25)13-3-2-4-14(9-13)19(21,22)23/h2-9H,10H2,1H3
InChIKeyJZMZHAROZVKIMP-UHFFFAOYSA-N
MW379.31 g/mol
LogP5.16
Rot. Bonds4

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

[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 3-(trifluoromethyl)benzoate (PubChem CID 8648020) has the molecular formula C19H13F4NO3 and a molecular weight of 379.31 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 3-(trifluoromethyl)benzoate
PubChem CID8648020
Molecular FormulaC19H13F4NO3
Molecular Weight379.31 g/mol
Exact Mass379.08
IUPAC Name[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 3-(trifluoromethyl)benzoate
SMILESCc1c(COC(=O)c2cccc(C(F)(F)F)c2)noc1-c1ccc(F)cc1
InChIInChI=1S/C19H13F4NO3/c1-11-16(24-27-17(11)12-5-7-15(20)8-6-12)10-26-18(25)13-3-2-4-14(9-13)19(21,22)23/h2-9H,10H2,1H3
InChIKeyJZMZHAROZVKIMP-UHFFFAOYSA-N
XLogP5.16
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.31
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 3-chlorobenzoate
CID 8648003
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 3-(2-oxopyrrolidin-1-yl)benzoate
CID 9124039
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(3-methylbenzoyl)amino]acetate
CID 8743878
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(propan-2-yloxymethyl)benzoate
CID 8975152
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(1,3-dithiolan-2-yl)benzoate
CID 8879863
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(3-methylphenyl)prop-2-enoate
CID 8942839
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8972210
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8749844
methyl 4-[(E)-3-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methoxy]-3-oxoprop-1-enyl]benzoate
CID 8848903
[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl 3-methoxybenzoate
CID 16869669
(2-phenyl-1,3-thiazol-4-yl)methyl 3-(trifluoromethyl)benzoate
CID 7860078
bromo 3-(trifluoromethyl)benzoate
CID 121344380

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 3-(trifluoromethyl)benzoate?
The IUPAC name of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 3-(trifluoromethyl)benzoate (CID 8648020) is [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 3-(trifluoromethyl)benzoate?
The canonical SMILES for [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 3-(trifluoromethyl)benzoate is Cc1c(COC(=O)c2cccc(C(F)(F)F)c2)noc1-c1ccc(F)cc1.
What is the InChIKey of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 3-(trifluoromethyl)benzoate?
The InChIKey is JZMZHAROZVKIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4NO3/c1-11-16(24-27-17(11)12-5-7-15(20)8-6-12)10-26-18(25)13-3-2-4-14(9-13)19(21,22)23/h2-9H,10H2,1H3.
What are the key properties of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 3-(trifluoromethyl)benzoate?
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 3-(trifluoromethyl)benzoate has a molecular weight of 379.31 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 8648020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).