1,1,1-trichlorobutan-2-yl hydrogen carbonate

C5H7Cl3O3 — CID 87127817

IUPAC1,1,1-trichlorobutan-2-yl hydrogen carbonate
SMILESCCC(OC(=O)O)C(Cl)(Cl)Cl
InChIInChI=1S/C5H7Cl3O3/c1-2-3(5(6,7)8)11-4(9)10/h3H,2H2,1H3,(H,9,10)
InChIKeyFSNLXSKKJOPGHS-UHFFFAOYSA-N
MW221.47 g/mol
LogP2.83
Rot. Bonds2

About 1,1,1-trichlorobutan-2-yl hydrogen carbonate

1,1,1-trichlorobutan-2-yl hydrogen carbonate (PubChem CID 87127817) has the molecular formula C5H7Cl3O3 and a molecular weight of 221.47 g/mol. Its IUPAC name is 1,1,1-trichlorobutan-2-yl hydrogen carbonate.

Molecular Properties

Compound Name1,1,1-trichlorobutan-2-yl hydrogen carbonate
PubChem CID87127817
Molecular FormulaC5H7Cl3O3
Molecular Weight221.47 g/mol
Exact Mass219.95
IUPAC Name1,1,1-trichlorobutan-2-yl hydrogen carbonate
SMILESCCC(OC(=O)O)C(Cl)(Cl)Cl
InChIInChI=1S/C5H7Cl3O3/c1-2-3(5(6,7)8)11-4(9)10/h3H,2H2,1H3,(H,9,10)
InChIKeyFSNLXSKKJOPGHS-UHFFFAOYSA-N
XLogP2.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichlorobutan-2-yl hydrogen carbonate?
The IUPAC name of 1,1,1-trichlorobutan-2-yl hydrogen carbonate (CID 87127817) is 1,1,1-trichlorobutan-2-yl hydrogen carbonate.
What is the SMILES notation for 1,1,1-trichlorobutan-2-yl hydrogen carbonate?
The canonical SMILES for 1,1,1-trichlorobutan-2-yl hydrogen carbonate is CCC(OC(=O)O)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichlorobutan-2-yl hydrogen carbonate?
The InChIKey is FSNLXSKKJOPGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Cl3O3/c1-2-3(5(6,7)8)11-4(9)10/h3H,2H2,1H3,(H,9,10).
What are the key properties of 1,1,1-trichlorobutan-2-yl hydrogen carbonate?
1,1,1-trichlorobutan-2-yl hydrogen carbonate has a molecular weight of 221.47 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichlorobutan-2-yl hydrogen carbonate is sourced from PubChem (CID 87127817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).