octyl 2-chloro-3-fluoropropanoate

C11H20ClFO2 — CID 169291146

IUPACoctyl 2-chloro-3-fluoropropanoate
SMILESCCCCCCCCOC(=O)C(Cl)CF
InChIInChI=1S/C11H20ClFO2/c1-2-3-4-5-6-7-8-15-11(14)10(12)9-13/h10H,2-9H2,1H3
InChIKeyUVABJXMWUFBPRP-UHFFFAOYSA-N
MW238.73 g/mol
LogP3.47
Rot. Bonds9

About octyl 2-chloro-3-fluoropropanoate

octyl 2-chloro-3-fluoropropanoate (PubChem CID 169291146) has the molecular formula C11H20ClFO2 and a molecular weight of 238.73 g/mol. Its IUPAC name is octyl 2-chloro-3-fluoropropanoate.

Molecular Properties

Compound Nameoctyl 2-chloro-3-fluoropropanoate
PubChem CID169291146
Molecular FormulaC11H20ClFO2
Molecular Weight238.73 g/mol
Exact Mass238.11
IUPAC Nameoctyl 2-chloro-3-fluoropropanoate
SMILESCCCCCCCCOC(=O)C(Cl)CF
InChIInChI=1S/C11H20ClFO2/c1-2-3-4-5-6-7-8-15-11(14)10(12)9-13/h10H,2-9H2,1H3
InChIKeyUVABJXMWUFBPRP-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.73
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

nonyl 2-chloropropanoate
CID 527519
octadecyl 2-chloro-2-hydroxyacetate
CID 174607709
dipentyl 2,3-dichlorobutanedioate
CID 87640918
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962
dihexyl 2,3-dihydroxybutanedioate
CID 13021195
octadecyl [chloro(methoxy)phosphoryl]formate
CID 10835420
heptyl 2-aminopropanoate
CID 14657662
icosyl 2-ethylbutanoate
CID 91709792
heptadecyl (2S)-2-aminopropanoate
CID 122384608
nonadecyl 2-ethylbutanoate
CID 91709791
undecyl 2,2-dibromoacetate
CID 71430039
octyl 2,2-dibromoacetate
CID 13035529

Frequently Asked Questions

What is the IUPAC name of octyl 2-chloro-3-fluoropropanoate?
The IUPAC name of octyl 2-chloro-3-fluoropropanoate (CID 169291146) is octyl 2-chloro-3-fluoropropanoate.
What is the SMILES notation for octyl 2-chloro-3-fluoropropanoate?
The canonical SMILES for octyl 2-chloro-3-fluoropropanoate is CCCCCCCCOC(=O)C(Cl)CF.
What is the InChIKey of octyl 2-chloro-3-fluoropropanoate?
The InChIKey is UVABJXMWUFBPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClFO2/c1-2-3-4-5-6-7-8-15-11(14)10(12)9-13/h10H,2-9H2,1H3.
What are the key properties of octyl 2-chloro-3-fluoropropanoate?
octyl 2-chloro-3-fluoropropanoate has a molecular weight of 238.73 g/mol, XLogP of 3.47, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-chloro-3-fluoropropanoate is sourced from PubChem (CID 169291146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).