[4-(1,1-difluoroprop-1-en-2-yl)phenyl] benzoate

C16H12F2O2 — CID 11821801

IUPAC[4-(1,1-difluoroprop-1-en-2-yl)phenyl] benzoate
SMILESCC(=C(F)F)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H12F2O2/c1-11(15(17)18)12-7-9-14(10-8-12)20-16(19)13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyFDBUQVWIUGWPKM-UHFFFAOYSA-N
MW274.27 g/mol
LogP4.53
Rot. Bonds3

About [4-(1,1-difluoroprop-1-en-2-yl)phenyl] benzoate

[4-(1,1-difluoroprop-1-en-2-yl)phenyl] benzoate (PubChem CID 11821801) has the molecular formula C16H12F2O2 and a molecular weight of 274.27 g/mol. Its IUPAC name is [4-(1,1-difluoroprop-1-en-2-yl)phenyl] benzoate.

Molecular Properties

Compound Name[4-(1,1-difluoroprop-1-en-2-yl)phenyl] benzoate
PubChem CID11821801
Molecular FormulaC16H12F2O2
Molecular Weight274.27 g/mol
Exact Mass274.08
IUPAC Name[4-(1,1-difluoroprop-1-en-2-yl)phenyl] benzoate
SMILESCC(=C(F)F)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H12F2O2/c1-11(15(17)18)12-7-9-14(10-8-12)20-16(19)13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyFDBUQVWIUGWPKM-UHFFFAOYSA-N
XLogP4.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Eugenyl benzoate
CID 62362
Phenyl benzoate
CID 7169
4-(p-ACETOXYPHENYL)-2-BUTANONE
CID 19137
4'-Methoxychalcone
CID 641818
Diethylstilbestrol Dipropionate
CID 657220
p-Cresyl octanoate
CID 43046
p-CRESYL PHENYLACETATE
CID 60997
1-(4-Methoxy-phenyl)-2-phenyl-ethane-1,2-dione
CID 31494
Diphenyl phthalate
CID 6778
4,4'-Dimethoxybenzil
CID 71043
4-Phenoxybenzoic acid
CID 75182
p-Acetylphenyl acetate
CID 83063

Frequently Asked Questions

What is the IUPAC name of [4-(1,1-difluoroprop-1-en-2-yl)phenyl] benzoate?
The IUPAC name of [4-(1,1-difluoroprop-1-en-2-yl)phenyl] benzoate (CID 11821801) is [4-(1,1-difluoroprop-1-en-2-yl)phenyl] benzoate.
What is the SMILES notation for [4-(1,1-difluoroprop-1-en-2-yl)phenyl] benzoate?
The canonical SMILES for [4-(1,1-difluoroprop-1-en-2-yl)phenyl] benzoate is CC(=C(F)F)c1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of [4-(1,1-difluoroprop-1-en-2-yl)phenyl] benzoate?
The InChIKey is FDBUQVWIUGWPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2O2/c1-11(15(17)18)12-7-9-14(10-8-12)20-16(19)13-5-3-2-4-6-13/h2-10H,1H3.
What are the key properties of [4-(1,1-difluoroprop-1-en-2-yl)phenyl] benzoate?
[4-(1,1-difluoroprop-1-en-2-yl)phenyl] benzoate has a molecular weight of 274.27 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-difluoroprop-1-en-2-yl)phenyl] benzoate is sourced from PubChem (CID 11821801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).