4-[4-(dimethylcarbamoyl)phenyl]-2-fluorobenzoic acid

C16H14FNO3 — CID 53227808

IUPAC4-[4-(dimethylcarbamoyl)phenyl]-2-fluorobenzoic acid
SMILESCN(C)C(=O)c1ccc(-c2ccc(C(=O)O)c(F)c2)cc1
InChIInChI=1S/C16H14FNO3/c1-18(2)15(19)11-5-3-10(4-6-11)12-7-8-13(16(20)21)14(17)9-12/h3-9H,1-2H3,(H,20,21)
InChIKeyQJYYZALZSPLXGK-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.89
Rot. Bonds3

About 4-[4-(dimethylcarbamoyl)phenyl]-2-fluorobenzoic acid

4-[4-(dimethylcarbamoyl)phenyl]-2-fluorobenzoic acid (PubChem CID 53227808) has the molecular formula C16H14FNO3 and a molecular weight of 287.29 g/mol. Its IUPAC name is 4-[4-(dimethylcarbamoyl)phenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[4-(dimethylcarbamoyl)phenyl]-2-fluorobenzoic acid
PubChem CID53227808
Molecular FormulaC16H14FNO3
Molecular Weight287.29 g/mol
Exact Mass287.10
IUPAC Name4-[4-(dimethylcarbamoyl)phenyl]-2-fluorobenzoic acid
SMILESCN(C)C(=O)c1ccc(-c2ccc(C(=O)O)c(F)c2)cc1
InChIInChI=1S/C16H14FNO3/c1-18(2)15(19)11-5-3-10(4-6-11)12-7-8-13(16(20)21)14(17)9-12/h3-9H,1-2H3,(H,20,21)
InChIKeyQJYYZALZSPLXGK-UHFFFAOYSA-N
XLogP2.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylcarbamoyl)phenyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[4-(dimethylcarbamoyl)phenyl]-2-fluorobenzoic acid (CID 53227808) is 4-[4-(dimethylcarbamoyl)phenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[4-(dimethylcarbamoyl)phenyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[4-(dimethylcarbamoyl)phenyl]-2-fluorobenzoic acid is CN(C)C(=O)c1ccc(-c2ccc(C(=O)O)c(F)c2)cc1.
What is the InChIKey of 4-[4-(dimethylcarbamoyl)phenyl]-2-fluorobenzoic acid?
The InChIKey is QJYYZALZSPLXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO3/c1-18(2)15(19)11-5-3-10(4-6-11)12-7-8-13(16(20)21)14(17)9-12/h3-9H,1-2H3,(H,20,21).
What are the key properties of 4-[4-(dimethylcarbamoyl)phenyl]-2-fluorobenzoic acid?
4-[4-(dimethylcarbamoyl)phenyl]-2-fluorobenzoic acid has a molecular weight of 287.29 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylcarbamoyl)phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 53227808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).