cyclopentylmethyl 2,2,2-trichloroacetate

C8H11Cl3O2 — CID 66868515

IUPACcyclopentylmethyl 2,2,2-trichloroacetate
SMILESO=C(OCC1CCCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C8H11Cl3O2/c9-8(10,11)7(12)13-5-6-3-1-2-4-6/h6H,1-5H2
InChIKeyUZVSHSHSSKPFQU-UHFFFAOYSA-N
MW245.53 g/mol
LogP3.09
Rot. Bonds2

About cyclopentylmethyl 2,2,2-trichloroacetate

cyclopentylmethyl 2,2,2-trichloroacetate (PubChem CID 66868515) has the molecular formula C8H11Cl3O2 and a molecular weight of 245.53 g/mol. Its IUPAC name is cyclopentylmethyl 2,2,2-trichloroacetate.

Molecular Properties

Compound Namecyclopentylmethyl 2,2,2-trichloroacetate
PubChem CID66868515
Molecular FormulaC8H11Cl3O2
Molecular Weight245.53 g/mol
Exact Mass243.98
IUPAC Namecyclopentylmethyl 2,2,2-trichloroacetate
SMILESO=C(OCC1CCCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C8H11Cl3O2/c9-8(10,11)7(12)13-5-6-3-1-2-4-6/h6H,1-5H2
InChIKeyUZVSHSHSSKPFQU-UHFFFAOYSA-N
XLogP3.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.53
LogP ≤ 53.09
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

cyclohexylmethyl 2-chloro-2,2-difluoroacetate
CID 91692578
cyclopentylmethyl 2-amino-2-methylpropanoate
CID 66321792
pyrrolidin-3-ylmethyl 2,2,2-trichloroacetate;hydrochloride
CID 56829476
4-(cyclohexylmethoxy)-2,2,3,3-tetrafluoro-4-oxobutanoic acid
CID 59030191
cyclohexylmethyl 2-amino-2-methylbutanoate
CID 79799242
4-(cyclohexylmethoxy)-3,3-dimethyl-4-oxobutanoic acid
CID 54253433
2-[(3S)-piperidin-3-yl]ethyl 2,2,2-trichloroacetate
CID 86319491
cycloheptylmethyl N-methylcarbamate
CID 57322822
2-(cyclobutylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 87664780
cyclohexylmethyl cyclopropanecarboxylate
CID 534303
cyclopentylmethyl 2-methylpropanoate
CID 21063892
cyclopropylmethyl 2-bromo-2-methylpropanoate
CID 134896391

Frequently Asked Questions

What is the IUPAC name of cyclopentylmethyl 2,2,2-trichloroacetate?
The IUPAC name of cyclopentylmethyl 2,2,2-trichloroacetate (CID 66868515) is cyclopentylmethyl 2,2,2-trichloroacetate.
What is the SMILES notation for cyclopentylmethyl 2,2,2-trichloroacetate?
The canonical SMILES for cyclopentylmethyl 2,2,2-trichloroacetate is O=C(OCC1CCCC1)C(Cl)(Cl)Cl.
What is the InChIKey of cyclopentylmethyl 2,2,2-trichloroacetate?
The InChIKey is UZVSHSHSSKPFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl3O2/c9-8(10,11)7(12)13-5-6-3-1-2-4-6/h6H,1-5H2.
What are the key properties of cyclopentylmethyl 2,2,2-trichloroacetate?
cyclopentylmethyl 2,2,2-trichloroacetate has a molecular weight of 245.53 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentylmethyl 2,2,2-trichloroacetate is sourced from PubChem (CID 66868515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).