methyl 2,2-difluoro-5-phenylmethoxypentanoate

C13H16F2O3 — CID 86154957

IUPACmethyl 2,2-difluoro-5-phenylmethoxypentanoate
SMILESCOC(=O)C(F)(F)CCCOCc1ccccc1
InChIInChI=1S/C13H16F2O3/c1-17-12(16)13(14,15)8-5-9-18-10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3
InChIKeyFQMZKZFYMIKMNC-UHFFFAOYSA-N
MW258.26 g/mol
LogP2.79
Rot. Bonds7

About methyl 2,2-difluoro-5-phenylmethoxypentanoate

methyl 2,2-difluoro-5-phenylmethoxypentanoate (PubChem CID 86154957) has the molecular formula C13H16F2O3 and a molecular weight of 258.26 g/mol. Its IUPAC name is methyl 2,2-difluoro-5-phenylmethoxypentanoate.

Molecular Properties

Compound Namemethyl 2,2-difluoro-5-phenylmethoxypentanoate
PubChem CID86154957
Molecular FormulaC13H16F2O3
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Namemethyl 2,2-difluoro-5-phenylmethoxypentanoate
SMILESCOC(=O)C(F)(F)CCCOCc1ccccc1
InChIInChI=1S/C13H16F2O3/c1-17-12(16)13(14,15)8-5-9-18-10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3
InChIKeyFQMZKZFYMIKMNC-UHFFFAOYSA-N
XLogP2.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2,2-difluoro-5-phenylmethoxypentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-difluoro-5-phenylmethoxypentanoate?
The IUPAC name of methyl 2,2-difluoro-5-phenylmethoxypentanoate (CID 86154957) is methyl 2,2-difluoro-5-phenylmethoxypentanoate.
What is the SMILES notation for methyl 2,2-difluoro-5-phenylmethoxypentanoate?
The canonical SMILES for methyl 2,2-difluoro-5-phenylmethoxypentanoate is COC(=O)C(F)(F)CCCOCc1ccccc1.
What is the InChIKey of methyl 2,2-difluoro-5-phenylmethoxypentanoate?
The InChIKey is FQMZKZFYMIKMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3/c1-17-12(16)13(14,15)8-5-9-18-10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3.
What are the key properties of methyl 2,2-difluoro-5-phenylmethoxypentanoate?
methyl 2,2-difluoro-5-phenylmethoxypentanoate has a molecular weight of 258.26 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-difluoro-5-phenylmethoxypentanoate is sourced from PubChem (CID 86154957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).