[3-(trifluoromethyl)phenyl]methyl 2-[(3S)-oxolan-3-yl]oxyacetate

C14H15F3O4 — CID 166323892

IUPAC[3-(trifluoromethyl)phenyl]methyl 2-[(3S)-oxolan-3-yl]oxyacetate
SMILESO=C(CO[C@H]1CCOC1)OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H15F3O4/c15-14(16,17)11-3-1-2-10(6-11)7-21-13(18)9-20-12-4-5-19-8-12/h1-3,6,12H,4-5,7-9H2/t12-/m0/s1
InChIKeyWDNROBBNMQUHDH-LBPRGKRZSA-N
MW304.26 g/mol
LogP2.55
Rot. Bonds5

About [3-(trifluoromethyl)phenyl]methyl 2-[(3S)-oxolan-3-yl]oxyacetate

[3-(trifluoromethyl)phenyl]methyl 2-[(3S)-oxolan-3-yl]oxyacetate (PubChem CID 166323892) has the molecular formula C14H15F3O4 and a molecular weight of 304.26 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 2-[(3S)-oxolan-3-yl]oxyacetate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 2-[(3S)-oxolan-3-yl]oxyacetate
PubChem CID166323892
Molecular FormulaC14H15F3O4
Molecular Weight304.26 g/mol
Exact Mass304.09
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 2-[(3S)-oxolan-3-yl]oxyacetate
SMILESO=C(CO[C@H]1CCOC1)OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H15F3O4/c15-14(16,17)11-3-1-2-10(6-11)7-21-13(18)9-20-12-4-5-19-8-12/h1-3,6,12H,4-5,7-9H2/t12-/m0/s1
InChIKeyWDNROBBNMQUHDH-LBPRGKRZSA-N
XLogP2.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

oxolan-3-yl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
CID 86897204
N-[[3-(trifluoromethyl)phenyl]methyl]oxolan-3-amine
CID 63331563
1-(3-fluorophenyl)-2-(oxolan-3-yloxy)ethanone
CID 63559072
[3-(trifluoromethyl)phenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 35661532
3-[[(3S)-oxolan-3-yl]oxymethyl]benzaldehyde
CID 150049092
oxolan-3-yl 1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxylate
CID 102558626
[3-(trifluoromethyl)phenyl]methyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 55441675
[2-(cyclooctylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 35564776
[3-(trifluoromethyl)phenyl]methyl 3-aminobenzoate
CID 60665378
3-[[3-(trifluoromethyl)phenyl]methoxy]cyclohexan-1-amine
CID 79465808
[3-(trifluoromethyl)phenyl]methyl 2-(1H-pyrazol-5-yl)acetate
CID 75455906
N-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholine-3-carboxamide;hydrochloride
CID 119773679

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 2-[(3S)-oxolan-3-yl]oxyacetate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 2-[(3S)-oxolan-3-yl]oxyacetate (CID 166323892) is [3-(trifluoromethyl)phenyl]methyl 2-[(3S)-oxolan-3-yl]oxyacetate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 2-[(3S)-oxolan-3-yl]oxyacetate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 2-[(3S)-oxolan-3-yl]oxyacetate is O=C(CO[C@H]1CCOC1)OCc1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 2-[(3S)-oxolan-3-yl]oxyacetate?
The InChIKey is WDNROBBNMQUHDH-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H15F3O4/c15-14(16,17)11-3-1-2-10(6-11)7-21-13(18)9-20-12-4-5-19-8-12/h1-3,6,12H,4-5,7-9H2/t12-/m0/s1.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 2-[(3S)-oxolan-3-yl]oxyacetate?
[3-(trifluoromethyl)phenyl]methyl 2-[(3S)-oxolan-3-yl]oxyacetate has a molecular weight of 304.26 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 2-[(3S)-oxolan-3-yl]oxyacetate is sourced from PubChem (CID 166323892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).