(3,5-dimethylphenyl) 2-fluorobenzoate

C15H13FO2 — CID 532442

IUPAC(3,5-dimethylphenyl) 2-fluorobenzoate
SMILESCc1cc(C)cc(OC(=O)c2ccccc2F)c1
InChIInChI=1S/C15H13FO2/c1-10-7-11(2)9-12(8-10)18-15(17)13-5-3-4-6-14(13)16/h3-9H,1-2H3
InChIKeyHJHOFGLCLWSSIE-UHFFFAOYSA-N
MW244.26 g/mol
LogP3.66
Rot. Bonds2

About (3,5-dimethylphenyl) 2-fluorobenzoate

(3,5-dimethylphenyl) 2-fluorobenzoate (PubChem CID 532442) has the molecular formula C15H13FO2 and a molecular weight of 244.26 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 2-fluorobenzoate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 2-fluorobenzoate
PubChem CID532442
Molecular FormulaC15H13FO2
Molecular Weight244.26 g/mol
Exact Mass244.09
IUPAC Name(3,5-dimethylphenyl) 2-fluorobenzoate
SMILESCc1cc(C)cc(OC(=O)c2ccccc2F)c1
InChIInChI=1S/C15H13FO2/c1-10-7-11(2)9-12(8-10)18-15(17)13-5-3-4-6-14(13)16/h3-9H,1-2H3
InChIKeyHJHOFGLCLWSSIE-UHFFFAOYSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 53.66
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

2-O-(3,5-dimethylphenyl) 1-O-phenyl benzene-1,2-dicarboxylate
CID 6425517
[4-(2-fluorobenzoyl)oxyphenyl] 2-fluorobenzoate
CID 579414
(3,5-dimethylphenyl) 2-(trifluoromethyl)benzoate
CID 532425
dimethyl 5-(2-fluorobenzoyl)oxybenzene-1,3-dicarboxylate
CID 2462733
1-O-(4-bromophenyl) 2-O-(3,5-dimethylphenyl) benzene-1,2-dicarboxylate
CID 6425855
(4-acetylphenyl) 2-fluorobenzoate
CID 23011837
2-O-(3,5-dimethylphenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 6423485
(3,5-dimethylphenyl) 2-nitrobenzoate
CID 802365
(2-bromo-4-methylphenyl) 2-fluorobenzoate
CID 23011824
4-(2-fluorobenzoyl)oxybenzoic acid
CID 54854449
(3,4,5-trimethylphenyl) 2-fluoro-4-methylbenzoate
CID 20683321
[4-[2-[4-(2-fluorobenzoyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-fluorobenzoate
CID 3090735

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 2-fluorobenzoate?
The IUPAC name of (3,5-dimethylphenyl) 2-fluorobenzoate (CID 532442) is (3,5-dimethylphenyl) 2-fluorobenzoate.
What is the SMILES notation for (3,5-dimethylphenyl) 2-fluorobenzoate?
The canonical SMILES for (3,5-dimethylphenyl) 2-fluorobenzoate is Cc1cc(C)cc(OC(=O)c2ccccc2F)c1.
What is the InChIKey of (3,5-dimethylphenyl) 2-fluorobenzoate?
The InChIKey is HJHOFGLCLWSSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO2/c1-10-7-11(2)9-12(8-10)18-15(17)13-5-3-4-6-14(13)16/h3-9H,1-2H3.
What are the key properties of (3,5-dimethylphenyl) 2-fluorobenzoate?
(3,5-dimethylphenyl) 2-fluorobenzoate has a molecular weight of 244.26 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 2-fluorobenzoate is sourced from PubChem (CID 532442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).