[1-(2-chloro-4-fluorophenyl)-2-methylpropyl] hydrogen carbonate

C11H12ClFO3 — CID 67763356

IUPAC[1-(2-chloro-4-fluorophenyl)-2-methylpropyl] hydrogen carbonate
SMILESCC(C)C(OC(=O)O)c1ccc(F)cc1Cl
InChIInChI=1S/C11H12ClFO3/c1-6(2)10(16-11(14)15)8-4-3-7(13)5-9(8)12/h3-6,10H,1-2H3,(H,14,15)
InChIKeyDZFZBYDARRCEQV-UHFFFAOYSA-N
MW246.66 g/mol
LogP3.87
Rot. Bonds3

About [1-(2-chloro-4-fluorophenyl)-2-methylpropyl] hydrogen carbonate

[1-(2-chloro-4-fluorophenyl)-2-methylpropyl] hydrogen carbonate (PubChem CID 67763356) has the molecular formula C11H12ClFO3 and a molecular weight of 246.66 g/mol. Its IUPAC name is [1-(2-chloro-4-fluorophenyl)-2-methylpropyl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(2-chloro-4-fluorophenyl)-2-methylpropyl] hydrogen carbonate
PubChem CID67763356
Molecular FormulaC11H12ClFO3
Molecular Weight246.66 g/mol
Exact Mass246.05
IUPAC Name[1-(2-chloro-4-fluorophenyl)-2-methylpropyl] hydrogen carbonate
SMILESCC(C)C(OC(=O)O)c1ccc(F)cc1Cl
InChIInChI=1S/C11H12ClFO3/c1-6(2)10(16-11(14)15)8-4-3-7(13)5-9(8)12/h3-6,10H,1-2H3,(H,14,15)
InChIKeyDZFZBYDARRCEQV-UHFFFAOYSA-N
XLogP3.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.66
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-fluorophenyl)-2-methylpropyl] hydrogen carbonate?
The IUPAC name of [1-(2-chloro-4-fluorophenyl)-2-methylpropyl] hydrogen carbonate (CID 67763356) is [1-(2-chloro-4-fluorophenyl)-2-methylpropyl] hydrogen carbonate.
What is the SMILES notation for [1-(2-chloro-4-fluorophenyl)-2-methylpropyl] hydrogen carbonate?
The canonical SMILES for [1-(2-chloro-4-fluorophenyl)-2-methylpropyl] hydrogen carbonate is CC(C)C(OC(=O)O)c1ccc(F)cc1Cl.
What is the InChIKey of [1-(2-chloro-4-fluorophenyl)-2-methylpropyl] hydrogen carbonate?
The InChIKey is DZFZBYDARRCEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO3/c1-6(2)10(16-11(14)15)8-4-3-7(13)5-9(8)12/h3-6,10H,1-2H3,(H,14,15).
What are the key properties of [1-(2-chloro-4-fluorophenyl)-2-methylpropyl] hydrogen carbonate?
[1-(2-chloro-4-fluorophenyl)-2-methylpropyl] hydrogen carbonate has a molecular weight of 246.66 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-fluorophenyl)-2-methylpropyl] hydrogen carbonate is sourced from PubChem (CID 67763356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).