oxolan-2-ylmethyl 2-fluoro-3-(trifluoromethyl)benzoate

C13H12F4O3 — CID 79884542

IUPACoxolan-2-ylmethyl 2-fluoro-3-(trifluoromethyl)benzoate
SMILESO=C(OCC1CCCO1)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C13H12F4O3/c14-11-9(4-1-5-10(11)13(15,16)17)12(18)20-7-8-3-2-6-19-8/h1,4-5,8H,2-3,6-7H2
InChIKeyVRAJEQZGFOSOKZ-UHFFFAOYSA-N
MW292.23 g/mol
LogP3.18
Rot. Bonds3

About oxolan-2-ylmethyl 2-fluoro-3-(trifluoromethyl)benzoate

oxolan-2-ylmethyl 2-fluoro-3-(trifluoromethyl)benzoate (PubChem CID 79884542) has the molecular formula C13H12F4O3 and a molecular weight of 292.23 g/mol. Its IUPAC name is oxolan-2-ylmethyl 2-fluoro-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 2-fluoro-3-(trifluoromethyl)benzoate
PubChem CID79884542
Molecular FormulaC13H12F4O3
Molecular Weight292.23 g/mol
Exact Mass292.07
IUPAC Nameoxolan-2-ylmethyl 2-fluoro-3-(trifluoromethyl)benzoate
SMILESO=C(OCC1CCCO1)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C13H12F4O3/c14-11-9(4-1-5-10(11)13(15,16)17)12(18)20-7-8-3-2-6-19-8/h1,4-5,8H,2-3,6-7H2
InChIKeyVRAJEQZGFOSOKZ-UHFFFAOYSA-N
XLogP3.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze oxolan-2-ylmethyl 2-fluoro-3-(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-oxolan-2-yl]methyl 2-bromobenzoate
CID 2375210
oxolan-2-ylmethyl 2-ethoxy-3-fluorobenzoate
CID 71988295
2-O-(oxolan-2-ylmethyl) 1-O-propyl benzene-1,2-dicarboxylate
CID 6421085
oxan-2-ylmethyl 2-fluoropyridine-3-carboxylate
CID 107271843
oxolan-2-ylmethyl 2-fluoro-5-sulfanylbenzoate
CID 107018460
[(2R)-oxolan-2-yl]methyl 2-[(2-fluorobenzoyl)amino]-3-methylbenzoate
CID 97007291
oxolan-2-ylmethyl 2-[(2-fluorobenzoyl)amino]-3-methylbenzoate
CID 71887688
oxolan-2-ylmethyl 5-amino-2,4-difluorobenzoate
CID 61279294
[4-[[(2R)-oxolan-2-yl]methoxycarbonyl]phenyl] 2-fluorobenzoate
CID 26256561
[(2R)-oxolan-2-yl]methyl 2-benzamidobenzoate
CID 40820524
2-O-(oxolan-2-ylmethyl) 1-O-tetradecyl benzene-1,2-dicarboxylate
CID 6421095
1-O-nonyl 2-O-(oxolan-2-ylmethyl) benzene-1,2-dicarboxylate
CID 6421096

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 2-fluoro-3-(trifluoromethyl)benzoate?
The IUPAC name of oxolan-2-ylmethyl 2-fluoro-3-(trifluoromethyl)benzoate (CID 79884542) is oxolan-2-ylmethyl 2-fluoro-3-(trifluoromethyl)benzoate.
What is the SMILES notation for oxolan-2-ylmethyl 2-fluoro-3-(trifluoromethyl)benzoate?
The canonical SMILES for oxolan-2-ylmethyl 2-fluoro-3-(trifluoromethyl)benzoate is O=C(OCC1CCCO1)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of oxolan-2-ylmethyl 2-fluoro-3-(trifluoromethyl)benzoate?
The InChIKey is VRAJEQZGFOSOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4O3/c14-11-9(4-1-5-10(11)13(15,16)17)12(18)20-7-8-3-2-6-19-8/h1,4-5,8H,2-3,6-7H2.
What are the key properties of oxolan-2-ylmethyl 2-fluoro-3-(trifluoromethyl)benzoate?
oxolan-2-ylmethyl 2-fluoro-3-(trifluoromethyl)benzoate has a molecular weight of 292.23 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 2-fluoro-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 79884542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).