1-chloropropyl (2-fluorocyclohexyl) carbonate

C10H16ClFO3 — CID 89413864

IUPAC1-chloropropyl (2-fluorocyclohexyl) carbonate
SMILESCCC(Cl)OC(=O)OC1CCCCC1F
InChIInChI=1S/C10H16ClFO3/c1-2-9(11)15-10(13)14-8-6-4-3-5-7(8)12/h7-9H,2-6H2,1H3
InChIKeyGZANVXYGNKOYJW-UHFFFAOYSA-N
MW238.69 g/mol
LogP3.40
Rot. Bonds3

About 1-chloropropyl (2-fluorocyclohexyl) carbonate

1-chloropropyl (2-fluorocyclohexyl) carbonate (PubChem CID 89413864) has the molecular formula C10H16ClFO3 and a molecular weight of 238.69 g/mol. Its IUPAC name is 1-chloropropyl (2-fluorocyclohexyl) carbonate.

Molecular Properties

Compound Name1-chloropropyl (2-fluorocyclohexyl) carbonate
PubChem CID89413864
Molecular FormulaC10H16ClFO3
Molecular Weight238.69 g/mol
Exact Mass238.08
IUPAC Name1-chloropropyl (2-fluorocyclohexyl) carbonate
SMILESCCC(Cl)OC(=O)OC1CCCCC1F
InChIInChI=1S/C10H16ClFO3/c1-2-9(11)15-10(13)14-8-6-4-3-5-7(8)12/h7-9H,2-6H2,1H3
InChIKeyGZANVXYGNKOYJW-UHFFFAOYSA-N
XLogP3.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.69
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chloropropyl (2-fluorocyclohexyl) carbonate?
The IUPAC name of 1-chloropropyl (2-fluorocyclohexyl) carbonate (CID 89413864) is 1-chloropropyl (2-fluorocyclohexyl) carbonate.
What is the SMILES notation for 1-chloropropyl (2-fluorocyclohexyl) carbonate?
The canonical SMILES for 1-chloropropyl (2-fluorocyclohexyl) carbonate is CCC(Cl)OC(=O)OC1CCCCC1F.
What is the InChIKey of 1-chloropropyl (2-fluorocyclohexyl) carbonate?
The InChIKey is GZANVXYGNKOYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClFO3/c1-2-9(11)15-10(13)14-8-6-4-3-5-7(8)12/h7-9H,2-6H2,1H3.
What are the key properties of 1-chloropropyl (2-fluorocyclohexyl) carbonate?
1-chloropropyl (2-fluorocyclohexyl) carbonate has a molecular weight of 238.69 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropropyl (2-fluorocyclohexyl) carbonate is sourced from PubChem (CID 89413864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).