4-[2-(dimethylamino)-2-(4-fluorobenzoyl)butyl]benzoic acid

C20H22FNO3 — CID 118521204

IUPAC4-[2-(dimethylamino)-2-(4-fluorobenzoyl)butyl]benzoic acid
SMILESCCC(Cc1ccc(C(=O)O)cc1)(C(=O)c1ccc(F)cc1)N(C)C
InChIInChI=1S/C20H22FNO3/c1-4-20(22(2)3,18(23)15-9-11-17(21)12-10-15)13-14-5-7-16(8-6-14)19(24)25/h5-12H,4,13H2,1-3H3,(H,24,25)
InChIKeyDXOXAYSWNXUGQA-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.66
Rot. Bonds7

About 4-[2-(dimethylamino)-2-(4-fluorobenzoyl)butyl]benzoic acid

4-[2-(dimethylamino)-2-(4-fluorobenzoyl)butyl]benzoic acid (PubChem CID 118521204) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is 4-[2-(dimethylamino)-2-(4-fluorobenzoyl)butyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(dimethylamino)-2-(4-fluorobenzoyl)butyl]benzoic acid
PubChem CID118521204
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC Name4-[2-(dimethylamino)-2-(4-fluorobenzoyl)butyl]benzoic acid
SMILESCCC(Cc1ccc(C(=O)O)cc1)(C(=O)c1ccc(F)cc1)N(C)C
InChIInChI=1S/C20H22FNO3/c1-4-20(22(2)3,18(23)15-9-11-17(21)12-10-15)13-14-5-7-16(8-6-14)19(24)25/h5-12H,4,13H2,1-3H3,(H,24,25)
InChIKeyDXOXAYSWNXUGQA-UHFFFAOYSA-N
XLogP3.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)-2-(4-fluorobenzoyl)butyl]benzoic acid?
The IUPAC name of 4-[2-(dimethylamino)-2-(4-fluorobenzoyl)butyl]benzoic acid (CID 118521204) is 4-[2-(dimethylamino)-2-(4-fluorobenzoyl)butyl]benzoic acid.
What is the SMILES notation for 4-[2-(dimethylamino)-2-(4-fluorobenzoyl)butyl]benzoic acid?
The canonical SMILES for 4-[2-(dimethylamino)-2-(4-fluorobenzoyl)butyl]benzoic acid is CCC(Cc1ccc(C(=O)O)cc1)(C(=O)c1ccc(F)cc1)N(C)C.
What is the InChIKey of 4-[2-(dimethylamino)-2-(4-fluorobenzoyl)butyl]benzoic acid?
The InChIKey is DXOXAYSWNXUGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3/c1-4-20(22(2)3,18(23)15-9-11-17(21)12-10-15)13-14-5-7-16(8-6-14)19(24)25/h5-12H,4,13H2,1-3H3,(H,24,25).
What are the key properties of 4-[2-(dimethylamino)-2-(4-fluorobenzoyl)butyl]benzoic acid?
4-[2-(dimethylamino)-2-(4-fluorobenzoyl)butyl]benzoic acid has a molecular weight of 343.40 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)-2-(4-fluorobenzoyl)butyl]benzoic acid is sourced from PubChem (CID 118521204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).