1-phenylethyl 2,3-difluorobenzoate

C15H12F2O2 — CID 62865632

IUPAC1-phenylethyl 2,3-difluorobenzoate
SMILESCC(OC(=O)c1cccc(F)c1F)c1ccccc1
InChIInChI=1S/C15H12F2O2/c1-10(11-6-3-2-4-7-11)19-15(18)12-8-5-9-13(16)14(12)17/h2-10H,1H3
InChIKeyZFTMQLNZECXWEH-UHFFFAOYSA-N
MW262.25 g/mol
LogP3.88
Rot. Bonds3

About 1-phenylethyl 2,3-difluorobenzoate

1-phenylethyl 2,3-difluorobenzoate (PubChem CID 62865632) has the molecular formula C15H12F2O2 and a molecular weight of 262.25 g/mol. Its IUPAC name is 1-phenylethyl 2,3-difluorobenzoate.

Molecular Properties

Compound Name1-phenylethyl 2,3-difluorobenzoate
PubChem CID62865632
Molecular FormulaC15H12F2O2
Molecular Weight262.25 g/mol
Exact Mass262.08
IUPAC Name1-phenylethyl 2,3-difluorobenzoate
SMILESCC(OC(=O)c1cccc(F)c1F)c1ccccc1
InChIInChI=1S/C15H12F2O2/c1-10(11-6-3-2-4-7-11)19-15(18)12-8-5-9-13(16)14(12)17/h2-10H,1H3
InChIKeyZFTMQLNZECXWEH-UHFFFAOYSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-phenylethyl 2,3-difluorobenzoate with MolForge

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

Launch Full Analysis

Related Compounds

1-phenylethyl 2,3-difluoropyridine-4-carboxylate
CID 105391823
1-phenylethyl 2-(2-fluorophenyl)-2-oxoacetate
CID 122376658
[(1S)-1-(4-fluorophenyl)ethyl] 2-hydroxybenzoate
CID 7890575
1-phenylethyl benzoate
CID 174857426
3-fluoro-2-(1-phenylethoxy)benzoic acid
CID 55101618
1-phenylethyl 2-tert-butyl-3-(trifluoromethyl)benzoate
CID 118040126
acetyl 2,3-difluorobenzoate
CID 150014142
1-phenylethyl 6-fluoropyridine-2-carboxylate
CID 115498889
1-(2-fluorophenyl)-2-(1-phenylethoxy)ethanone
CID 62031430
[(1S)-1-(4-fluorophenyl)ethyl] 2-hydroxy-3-methylbenzoate
CID 7840325
[(1R)-1-phenylethyl] 2-(dimethylamino)-2-(2-fluorophenyl)acetate
CID 174612422
1-phenylethyl (2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetate
CID 70865763

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 2,3-difluorobenzoate?
The IUPAC name of 1-phenylethyl 2,3-difluorobenzoate (CID 62865632) is 1-phenylethyl 2,3-difluorobenzoate.
What is the SMILES notation for 1-phenylethyl 2,3-difluorobenzoate?
The canonical SMILES for 1-phenylethyl 2,3-difluorobenzoate is CC(OC(=O)c1cccc(F)c1F)c1ccccc1.
What is the InChIKey of 1-phenylethyl 2,3-difluorobenzoate?
The InChIKey is ZFTMQLNZECXWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2O2/c1-10(11-6-3-2-4-7-11)19-15(18)12-8-5-9-13(16)14(12)17/h2-10H,1H3.
What are the key properties of 1-phenylethyl 2,3-difluorobenzoate?
1-phenylethyl 2,3-difluorobenzoate has a molecular weight of 262.25 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 2,3-difluorobenzoate is sourced from PubChem (CID 62865632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).