benzyl 3,3-difluoroprop-2-enoate

C10H8F2O2 — CID 56932637

IUPACbenzyl 3,3-difluoroprop-2-enoate
SMILESO=C(C=C(F)F)OCc1ccccc1
InChIInChI=1S/C10H8F2O2/c11-9(12)6-10(13)14-7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyDZPFKJWTIJDKGF-UHFFFAOYSA-N
MW198.17 g/mol
LogP2.51
Rot. Bonds3

About benzyl 3,3-difluoroprop-2-enoate

benzyl 3,3-difluoroprop-2-enoate (PubChem CID 56932637) has the molecular formula C10H8F2O2 and a molecular weight of 198.17 g/mol. Its IUPAC name is benzyl 3,3-difluoroprop-2-enoate.

Molecular Properties

Compound Namebenzyl 3,3-difluoroprop-2-enoate
PubChem CID56932637
Molecular FormulaC10H8F2O2
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Namebenzyl 3,3-difluoroprop-2-enoate
SMILESO=C(C=C(F)F)OCc1ccccc1
InChIInChI=1S/C10H8F2O2/c11-9(12)6-10(13)14-7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyDZPFKJWTIJDKGF-UHFFFAOYSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 3,3-difluoroprop-2-enoate?
The IUPAC name of benzyl 3,3-difluoroprop-2-enoate (CID 56932637) is benzyl 3,3-difluoroprop-2-enoate.
What is the SMILES notation for benzyl 3,3-difluoroprop-2-enoate?
The canonical SMILES for benzyl 3,3-difluoroprop-2-enoate is O=C(C=C(F)F)OCc1ccccc1.
What is the InChIKey of benzyl 3,3-difluoroprop-2-enoate?
The InChIKey is DZPFKJWTIJDKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2O2/c11-9(12)6-10(13)14-7-8-4-2-1-3-5-8/h1-6H,7H2.
What are the key properties of benzyl 3,3-difluoroprop-2-enoate?
benzyl 3,3-difluoroprop-2-enoate has a molecular weight of 198.17 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,3-difluoroprop-2-enoate is sourced from PubChem (CID 56932637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).