1-(2-chloro-4-fluorophenyl)ethyl hydrogen carbonate

C9H8ClFO3 — CID 22355285

IUPAC1-(2-chloro-4-fluorophenyl)ethyl hydrogen carbonate
SMILESCC(OC(=O)O)c1ccc(F)cc1Cl
InChIInChI=1S/C9H8ClFO3/c1-5(14-9(12)13)7-3-2-6(11)4-8(7)10/h2-5H,1H3,(H,12,13)
InChIKeyADGJFBYZQVUDDF-UHFFFAOYSA-N
MW218.61 g/mol
LogP3.23
Rot. Bonds2

About 1-(2-chloro-4-fluorophenyl)ethyl hydrogen carbonate

1-(2-chloro-4-fluorophenyl)ethyl hydrogen carbonate (PubChem CID 22355285) has the molecular formula C9H8ClFO3 and a molecular weight of 218.61 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)ethyl hydrogen carbonate.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)ethyl hydrogen carbonate
PubChem CID22355285
Molecular FormulaC9H8ClFO3
Molecular Weight218.61 g/mol
Exact Mass218.01
IUPAC Name1-(2-chloro-4-fluorophenyl)ethyl hydrogen carbonate
SMILESCC(OC(=O)O)c1ccc(F)cc1Cl
InChIInChI=1S/C9H8ClFO3/c1-5(14-9(12)13)7-3-2-6(11)4-8(7)10/h2-5H,1H3,(H,12,13)
InChIKeyADGJFBYZQVUDDF-UHFFFAOYSA-N
XLogP3.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.61
LogP ≤ 53.23
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)ethyl hydrogen carbonate?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)ethyl hydrogen carbonate (CID 22355285) is 1-(2-chloro-4-fluorophenyl)ethyl hydrogen carbonate.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)ethyl hydrogen carbonate?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)ethyl hydrogen carbonate is CC(OC(=O)O)c1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)ethyl hydrogen carbonate?
The InChIKey is ADGJFBYZQVUDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFO3/c1-5(14-9(12)13)7-3-2-6(11)4-8(7)10/h2-5H,1H3,(H,12,13).
What are the key properties of 1-(2-chloro-4-fluorophenyl)ethyl hydrogen carbonate?
1-(2-chloro-4-fluorophenyl)ethyl hydrogen carbonate has a molecular weight of 218.61 g/mol, XLogP of 3.23, 2 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)ethyl hydrogen carbonate is sourced from PubChem (CID 22355285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).