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

C10H6F6O2 — CID 529792

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl formate
SMILESO=COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H6F6O2/c11-9(12,13)7-1-6(4-18-5-17)2-8(3-7)10(14,15)16/h1-3,5H,4H2
InChIKeyQMTGIGHRQNEAIF-UHFFFAOYSA-N
MW272.14 g/mol
LogP3.40
Rot. Bonds3

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

[3,5-bis(trifluoromethyl)phenyl]methyl formate (PubChem CID 529792) has the molecular formula C10H6F6O2 and a molecular weight of 272.14 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl formate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl formate
PubChem CID529792
Molecular FormulaC10H6F6O2
Molecular Weight272.14 g/mol
Exact Mass272.03
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl formate
SMILESO=COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H6F6O2/c11-9(12,13)7-1-6(4-18-5-17)2-8(3-7)10(14,15)16/h1-3,5H,4H2
InChIKeyQMTGIGHRQNEAIF-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl formate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl formate (CID 529792) is [3,5-bis(trifluoromethyl)phenyl]methyl formate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl formate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl formate is O=COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl formate?
The InChIKey is QMTGIGHRQNEAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F6O2/c11-9(12,13)7-1-6(4-18-5-17)2-8(3-7)10(14,15)16/h1-3,5H,4H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl formate?
[3,5-bis(trifluoromethyl)phenyl]methyl formate has a molecular weight of 272.14 g/mol, XLogP of 3.40, 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 formate is sourced from PubChem (CID 529792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).