(3,4,5-trifluoro-2-hydroxy-6-methylphenyl) hydrogen carbonate

C8H5F3O4 — CID 87859175

IUPAC(3,4,5-trifluoro-2-hydroxy-6-methylphenyl) hydrogen carbonate
SMILESCc1c(F)c(F)c(F)c(O)c1OC(=O)O
InChIInChI=1S/C8H5F3O4/c1-2-3(9)4(10)5(11)6(12)7(2)15-8(13)14/h12H,1H3,(H,13,14)
InChIKeyOWMBFIAUMHHKGL-UHFFFAOYSA-N
MW222.12 g/mol
LogP2.17
Rot. Bonds1

About (3,4,5-trifluoro-2-hydroxy-6-methylphenyl) hydrogen carbonate

(3,4,5-trifluoro-2-hydroxy-6-methylphenyl) hydrogen carbonate (PubChem CID 87859175) has the molecular formula C8H5F3O4 and a molecular weight of 222.12 g/mol. Its IUPAC name is (3,4,5-trifluoro-2-hydroxy-6-methylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(3,4,5-trifluoro-2-hydroxy-6-methylphenyl) hydrogen carbonate
PubChem CID87859175
Molecular FormulaC8H5F3O4
Molecular Weight222.12 g/mol
Exact Mass222.01
IUPAC Name(3,4,5-trifluoro-2-hydroxy-6-methylphenyl) hydrogen carbonate
SMILESCc1c(F)c(F)c(F)c(O)c1OC(=O)O
InChIInChI=1S/C8H5F3O4/c1-2-3(9)4(10)5(11)6(12)7(2)15-8(13)14/h12H,1H3,(H,13,14)
InChIKeyOWMBFIAUMHHKGL-UHFFFAOYSA-N
XLogP2.17
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.12
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluoro-2-hydroxy-6-methylphenyl) hydrogen carbonate?
The IUPAC name of (3,4,5-trifluoro-2-hydroxy-6-methylphenyl) hydrogen carbonate (CID 87859175) is (3,4,5-trifluoro-2-hydroxy-6-methylphenyl) hydrogen carbonate.
What is the SMILES notation for (3,4,5-trifluoro-2-hydroxy-6-methylphenyl) hydrogen carbonate?
The canonical SMILES for (3,4,5-trifluoro-2-hydroxy-6-methylphenyl) hydrogen carbonate is Cc1c(F)c(F)c(F)c(O)c1OC(=O)O.
What is the InChIKey of (3,4,5-trifluoro-2-hydroxy-6-methylphenyl) hydrogen carbonate?
The InChIKey is OWMBFIAUMHHKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O4/c1-2-3(9)4(10)5(11)6(12)7(2)15-8(13)14/h12H,1H3,(H,13,14).
What are the key properties of (3,4,5-trifluoro-2-hydroxy-6-methylphenyl) hydrogen carbonate?
(3,4,5-trifluoro-2-hydroxy-6-methylphenyl) hydrogen carbonate has a molecular weight of 222.12 g/mol, XLogP of 2.17, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluoro-2-hydroxy-6-methylphenyl) hydrogen carbonate is sourced from PubChem (CID 87859175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).