anthracen-9-ylmethyl 2,2-difluoropropanoate

C18H14F2O2 — CID 58226293

IUPACanthracen-9-ylmethyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C18H14F2O2/c1-18(19,20)17(21)22-11-16-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)16/h2-10H,11H2,1H3
InChIKeyHSGZHCPHDROJSR-UHFFFAOYSA-N
MW300.30 g/mol
LogP4.69
Rot. Bonds3

About anthracen-9-ylmethyl 2,2-difluoropropanoate

anthracen-9-ylmethyl 2,2-difluoropropanoate (PubChem CID 58226293) has the molecular formula C18H14F2O2 and a molecular weight of 300.30 g/mol. Its IUPAC name is anthracen-9-ylmethyl 2,2-difluoropropanoate.

Molecular Properties

Compound Nameanthracen-9-ylmethyl 2,2-difluoropropanoate
PubChem CID58226293
Molecular FormulaC18H14F2O2
Molecular Weight300.30 g/mol
Exact Mass300.10
IUPAC Nameanthracen-9-ylmethyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C18H14F2O2/c1-18(19,20)17(21)22-11-16-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)16/h2-10H,11H2,1H3
InChIKeyHSGZHCPHDROJSR-UHFFFAOYSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of anthracen-9-ylmethyl 2,2-difluoropropanoate?
The IUPAC name of anthracen-9-ylmethyl 2,2-difluoropropanoate (CID 58226293) is anthracen-9-ylmethyl 2,2-difluoropropanoate.
What is the SMILES notation for anthracen-9-ylmethyl 2,2-difluoropropanoate?
The canonical SMILES for anthracen-9-ylmethyl 2,2-difluoropropanoate is CC(F)(F)C(=O)OCc1c2ccccc2cc2ccccc12.
What is the InChIKey of anthracen-9-ylmethyl 2,2-difluoropropanoate?
The InChIKey is HSGZHCPHDROJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2O2/c1-18(19,20)17(21)22-11-16-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)16/h2-10H,11H2,1H3.
What are the key properties of anthracen-9-ylmethyl 2,2-difluoropropanoate?
anthracen-9-ylmethyl 2,2-difluoropropanoate has a molecular weight of 300.30 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for anthracen-9-ylmethyl 2,2-difluoropropanoate is sourced from PubChem (CID 58226293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).