2-(3,4-diethylphenyl)-5-fluorobenzoic acid

C17H17FO2 — CID 115482491

IUPAC2-(3,4-diethylphenyl)-5-fluorobenzoic acid
SMILESCCc1ccc(-c2ccc(F)cc2C(=O)O)cc1CC
InChIInChI=1S/C17H17FO2/c1-3-11-5-6-13(9-12(11)4-2)15-8-7-14(18)10-16(15)17(19)20/h5-10H,3-4H2,1-2H3,(H,19,20)
InChIKeyZBFXJBZZXNRWPB-UHFFFAOYSA-N
MW272.32 g/mol
LogP4.32
Rot. Bonds4

About 2-(3,4-diethylphenyl)-5-fluorobenzoic acid

2-(3,4-diethylphenyl)-5-fluorobenzoic acid (PubChem CID 115482491) has the molecular formula C17H17FO2 and a molecular weight of 272.32 g/mol. Its IUPAC name is 2-(3,4-diethylphenyl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-(3,4-diethylphenyl)-5-fluorobenzoic acid
PubChem CID115482491
Molecular FormulaC17H17FO2
Molecular Weight272.32 g/mol
Exact Mass272.12
IUPAC Name2-(3,4-diethylphenyl)-5-fluorobenzoic acid
SMILESCCc1ccc(-c2ccc(F)cc2C(=O)O)cc1CC
InChIInChI=1S/C17H17FO2/c1-3-11-5-6-13(9-12(11)4-2)15-8-7-14(18)10-16(15)17(19)20/h5-10H,3-4H2,1-2H3,(H,19,20)
InChIKeyZBFXJBZZXNRWPB-UHFFFAOYSA-N
XLogP4.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diethylphenyl)-5-fluorobenzoic acid?
The IUPAC name of 2-(3,4-diethylphenyl)-5-fluorobenzoic acid (CID 115482491) is 2-(3,4-diethylphenyl)-5-fluorobenzoic acid.
What is the SMILES notation for 2-(3,4-diethylphenyl)-5-fluorobenzoic acid?
The canonical SMILES for 2-(3,4-diethylphenyl)-5-fluorobenzoic acid is CCc1ccc(-c2ccc(F)cc2C(=O)O)cc1CC.
What is the InChIKey of 2-(3,4-diethylphenyl)-5-fluorobenzoic acid?
The InChIKey is ZBFXJBZZXNRWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO2/c1-3-11-5-6-13(9-12(11)4-2)15-8-7-14(18)10-16(15)17(19)20/h5-10H,3-4H2,1-2H3,(H,19,20).
What are the key properties of 2-(3,4-diethylphenyl)-5-fluorobenzoic acid?
2-(3,4-diethylphenyl)-5-fluorobenzoic acid has a molecular weight of 272.32 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diethylphenyl)-5-fluorobenzoic acid is sourced from PubChem (CID 115482491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).