1-chloropropyl 2,2-dichloroacetate

C5H7Cl3O2 — CID 13030332

IUPAC1-chloropropyl 2,2-dichloroacetate
SMILESCCC(Cl)OC(=O)C(Cl)Cl
InChIInChI=1S/C5H7Cl3O2/c1-2-3(6)10-5(9)4(7)8/h3-4H,2H2,1H3
InChIKeyQAKGXSXQZRMVOZ-UHFFFAOYSA-N
MW205.47 g/mol
LogP2.31
Rot. Bonds3

About 1-chloropropyl 2,2-dichloroacetate

1-chloropropyl 2,2-dichloroacetate (PubChem CID 13030332) has the molecular formula C5H7Cl3O2 and a molecular weight of 205.47 g/mol. Its IUPAC name is 1-chloropropyl 2,2-dichloroacetate.

Molecular Properties

Compound Name1-chloropropyl 2,2-dichloroacetate
PubChem CID13030332
Molecular FormulaC5H7Cl3O2
Molecular Weight205.47 g/mol
Exact Mass203.95
IUPAC Name1-chloropropyl 2,2-dichloroacetate
SMILESCCC(Cl)OC(=O)C(Cl)Cl
InChIInChI=1S/C5H7Cl3O2/c1-2-3(6)10-5(9)4(7)8/h3-4H,2H2,1H3
InChIKeyQAKGXSXQZRMVOZ-UHFFFAOYSA-N
XLogP2.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.47
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

O-(1-chloropropyl) carbamothioate
CID 175179302
1-chloropropyl octanoate
CID 177226407
3-chloropentyl 2,2-dichloroacetate
CID 13030353
2,2-dimethylpropyl 2,2-dichloroacetate
CID 545775
butan-2-yl 2-chloropropanoate
CID 519977
1-chloropropyl 4-methylbenzoate
CID 101290044
(2R)-2-(2,2-dichloroacetyl)oxy-4-methylpentanoic acid
CID 22803540
oct-1-en-3-yl 2,2-dichloroacetate
CID 102074995
1-chloro-1-(1-chloropropoxy)propane
CID 20501667
5-methylhex-1-en-3-yl 2,2-dichloroacetate
CID 102323553
2-methyloct-5-yn-4-yl 2,2-dichloroacetate
CID 531234
1-chloropropyl nitrate
CID 18927537

Frequently Asked Questions

What is the IUPAC name of 1-chloropropyl 2,2-dichloroacetate?
The IUPAC name of 1-chloropropyl 2,2-dichloroacetate (CID 13030332) is 1-chloropropyl 2,2-dichloroacetate.
What is the SMILES notation for 1-chloropropyl 2,2-dichloroacetate?
The canonical SMILES for 1-chloropropyl 2,2-dichloroacetate is CCC(Cl)OC(=O)C(Cl)Cl.
What is the InChIKey of 1-chloropropyl 2,2-dichloroacetate?
The InChIKey is QAKGXSXQZRMVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Cl3O2/c1-2-3(6)10-5(9)4(7)8/h3-4H,2H2,1H3.
What are the key properties of 1-chloropropyl 2,2-dichloroacetate?
1-chloropropyl 2,2-dichloroacetate has a molecular weight of 205.47 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropropyl 2,2-dichloroacetate is sourced from PubChem (CID 13030332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).