[2-(chloromethyl)phenyl] hydrogen carbonate;[2-(2,2,2-trifluoroethyl)phenyl] hydrogen carbonate

C17H14ClF3O6 — CID 175405006

IUPAC[2-(chloromethyl)phenyl] hydrogen carbonate;[2-(2,2,2-trifluoroethyl)phenyl] hydrogen carbonate
SMILESO=C(O)Oc1ccccc1CC(F)(F)F.O=C(O)Oc1ccccc1CCl
InChIInChI=1S/C9H7F3O3.C8H7ClO3/c10-9(11,12)5-6-3-1-2-4-7(6)15-8(13)14;9-5-6-3-1-2-4-7(6)12-8(10)11/h1-4H,5H2,(H,13,14);1-4H,5H2,(H,10,11)
InChIKeyFLYNELAAUYFPBV-UHFFFAOYSA-N
MW406.74 g/mol
LogP5.33
Rot. Bonds4

About [2-(chloromethyl)phenyl] hydrogen carbonate;[2-(2,2,2-trifluoroethyl)phenyl] hydrogen carbonate

[2-(chloromethyl)phenyl] hydrogen carbonate;[2-(2,2,2-trifluoroethyl)phenyl] hydrogen carbonate (PubChem CID 175405006) has the molecular formula C17H14ClF3O6 and a molecular weight of 406.74 g/mol. Its IUPAC name is [2-(chloromethyl)phenyl] hydrogen carbonate;[2-(2,2,2-trifluoroethyl)phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-(chloromethyl)phenyl] hydrogen carbonate;[2-(2,2,2-trifluoroethyl)phenyl] hydrogen carbonate
PubChem CID175405006
Molecular FormulaC17H14ClF3O6
Molecular Weight406.74 g/mol
Exact Mass406.04
IUPAC Name[2-(chloromethyl)phenyl] hydrogen carbonate;[2-(2,2,2-trifluoroethyl)phenyl] hydrogen carbonate
SMILESO=C(O)Oc1ccccc1CC(F)(F)F.O=C(O)Oc1ccccc1CCl
InChIInChI=1S/C9H7F3O3.C8H7ClO3/c10-9(11,12)5-6-3-1-2-4-7(6)15-8(13)14;9-5-6-3-1-2-4-7(6)12-8(10)11/h1-4H,5H2,(H,13,14);1-4H,5H2,(H,10,11)
InChIKeyFLYNELAAUYFPBV-UHFFFAOYSA-N
XLogP5.33
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.74
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)phenyl] hydrogen carbonate;[2-(2,2,2-trifluoroethyl)phenyl] hydrogen carbonate?
The IUPAC name of [2-(chloromethyl)phenyl] hydrogen carbonate;[2-(2,2,2-trifluoroethyl)phenyl] hydrogen carbonate (CID 175405006) is [2-(chloromethyl)phenyl] hydrogen carbonate;[2-(2,2,2-trifluoroethyl)phenyl] hydrogen carbonate.
What is the SMILES notation for [2-(chloromethyl)phenyl] hydrogen carbonate;[2-(2,2,2-trifluoroethyl)phenyl] hydrogen carbonate?
The canonical SMILES for [2-(chloromethyl)phenyl] hydrogen carbonate;[2-(2,2,2-trifluoroethyl)phenyl] hydrogen carbonate is O=C(O)Oc1ccccc1CC(F)(F)F.O=C(O)Oc1ccccc1CCl.
What is the InChIKey of [2-(chloromethyl)phenyl] hydrogen carbonate;[2-(2,2,2-trifluoroethyl)phenyl] hydrogen carbonate?
The InChIKey is FLYNELAAUYFPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O3.C8H7ClO3/c10-9(11,12)5-6-3-1-2-4-7(6)15-8(13)14;9-5-6-3-1-2-4-7(6)12-8(10)11/h1-4H,5H2,(H,13,14);1-4H,5H2,(H,10,11).
What are the key properties of [2-(chloromethyl)phenyl] hydrogen carbonate;[2-(2,2,2-trifluoroethyl)phenyl] hydrogen carbonate?
[2-(chloromethyl)phenyl] hydrogen carbonate;[2-(2,2,2-trifluoroethyl)phenyl] hydrogen carbonate has a molecular weight of 406.74 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)phenyl] hydrogen carbonate;[2-(2,2,2-trifluoroethyl)phenyl] hydrogen carbonate is sourced from PubChem (CID 175405006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).