[3,5-bis(trifluoromethyl)phenyl]methyl benzoate

C16H10F6O2 — CID 529787

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl benzoate
SMILESO=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C16H10F6O2/c17-15(18,19)12-6-10(7-13(8-12)16(20,21)22)9-24-14(23)11-4-2-1-3-5-11/h1-8H,9H2
InChIKeySEMPDFGMIPWDSS-UHFFFAOYSA-N
MW348.24 g/mol
LogP5.08
Rot. Bonds3

About [3,5-bis(trifluoromethyl)phenyl]methyl benzoate

[3,5-bis(trifluoromethyl)phenyl]methyl benzoate (PubChem CID 529787) has the molecular formula C16H10F6O2 and a molecular weight of 348.24 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl benzoate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl benzoate
PubChem CID529787
Molecular FormulaC16H10F6O2
Molecular Weight348.24 g/mol
Exact Mass348.06
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl benzoate
SMILESO=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C16H10F6O2/c17-15(18,19)12-6-10(7-13(8-12)16(20,21)22)9-24-14(23)11-4-2-1-3-5-11/h1-8H,9H2
InChIKeySEMPDFGMIPWDSS-UHFFFAOYSA-N
XLogP5.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.24
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl benzoate
CID 2345
[3-(trifluoromethyl)phenyl]methyl 3-aminobenzoate
CID 60665378
[3,5-bis(bromomethyl)phenyl]methyl benzoate
CID 102160107
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylbut-2-enoate
CID 86624036
[4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate
CID 2743784
benzyl 4-(trifluoromethoxy)benzoate
CID 138483399
(4-chlorophenyl)methyl 4-(trifluoromethyl)benzoate
CID 599354
benzyl 3-tert-butylbenzoate
CID 59132221
dibenzyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 10503338
tris((3,5-ditert-butyl-4-hydroxyphenyl)methyl benzoate);phosphorous acid
CID 175341623
ethyl 4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]carbamoyl]benzoate
CID 87306026
fluoromethyl 1-benzylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732059

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl benzoate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl benzoate (CID 529787) is [3,5-bis(trifluoromethyl)phenyl]methyl benzoate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl benzoate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl benzoate is O=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl benzoate?
The InChIKey is SEMPDFGMIPWDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6O2/c17-15(18,19)12-6-10(7-13(8-12)16(20,21)22)9-24-14(23)11-4-2-1-3-5-11/h1-8H,9H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl benzoate?
[3,5-bis(trifluoromethyl)phenyl]methyl benzoate has a molecular weight of 348.24 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl benzoate is sourced from PubChem (CID 529787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).