4-fluoro-2-(5-pentan-3-ylpyrimidin-2-yl)benzoic acid

C16H17FN2O2 — CID 123150642

IUPAC4-fluoro-2-(5-pentan-3-ylpyrimidin-2-yl)benzoic acid
SMILESCCC(CC)c1cnc(-c2cc(F)ccc2C(=O)O)nc1
InChIInChI=1S/C16H17FN2O2/c1-3-10(4-2)11-8-18-15(19-9-11)14-7-12(17)5-6-13(14)16(20)21/h5-10H,3-4H2,1-2H3,(H,20,21)
InChIKeyDXNSTMAAJAVRQS-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.88
Rot. Bonds5

About 4-fluoro-2-(5-pentan-3-ylpyrimidin-2-yl)benzoic acid

4-fluoro-2-(5-pentan-3-ylpyrimidin-2-yl)benzoic acid (PubChem CID 123150642) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 4-fluoro-2-(5-pentan-3-ylpyrimidin-2-yl)benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-(5-pentan-3-ylpyrimidin-2-yl)benzoic acid
PubChem CID123150642
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name4-fluoro-2-(5-pentan-3-ylpyrimidin-2-yl)benzoic acid
SMILESCCC(CC)c1cnc(-c2cc(F)ccc2C(=O)O)nc1
InChIInChI=1S/C16H17FN2O2/c1-3-10(4-2)11-8-18-15(19-9-11)14-7-12(17)5-6-13(14)16(20)21/h5-10H,3-4H2,1-2H3,(H,20,21)
InChIKeyDXNSTMAAJAVRQS-UHFFFAOYSA-N
XLogP3.88
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(5-pentan-3-ylpyrimidin-2-yl)benzoic acid?
The IUPAC name of 4-fluoro-2-(5-pentan-3-ylpyrimidin-2-yl)benzoic acid (CID 123150642) is 4-fluoro-2-(5-pentan-3-ylpyrimidin-2-yl)benzoic acid.
What is the SMILES notation for 4-fluoro-2-(5-pentan-3-ylpyrimidin-2-yl)benzoic acid?
The canonical SMILES for 4-fluoro-2-(5-pentan-3-ylpyrimidin-2-yl)benzoic acid is CCC(CC)c1cnc(-c2cc(F)ccc2C(=O)O)nc1.
What is the InChIKey of 4-fluoro-2-(5-pentan-3-ylpyrimidin-2-yl)benzoic acid?
The InChIKey is DXNSTMAAJAVRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-3-10(4-2)11-8-18-15(19-9-11)14-7-12(17)5-6-13(14)16(20)21/h5-10H,3-4H2,1-2H3,(H,20,21).
What are the key properties of 4-fluoro-2-(5-pentan-3-ylpyrimidin-2-yl)benzoic acid?
4-fluoro-2-(5-pentan-3-ylpyrimidin-2-yl)benzoic acid has a molecular weight of 288.32 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(5-pentan-3-ylpyrimidin-2-yl)benzoic acid is sourced from PubChem (CID 123150642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).