2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoic acid

C16H17FN2O2 — CID 57180367

IUPAC2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoic acid
SMILESCCCCCc1cnc(-c2ccc(C(=O)O)c(F)c2)nc1
InChIInChI=1S/C16H17FN2O2/c1-2-3-4-5-11-9-18-15(19-10-11)12-6-7-13(16(20)21)14(17)8-12/h6-10H,2-5H2,1H3,(H,20,21)
InChIKeyOHBNGZNNSGJXJD-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.71
Rot. Bonds6

About 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoic acid

2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoic acid (PubChem CID 57180367) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoic acid
PubChem CID57180367
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoic acid
SMILESCCCCCc1cnc(-c2ccc(C(=O)O)c(F)c2)nc1
InChIInChI=1S/C16H17FN2O2/c1-2-3-4-5-11-9-18-15(19-10-11)12-6-7-13(16(20)21)14(17)8-12/h6-10H,2-5H2,1H3,(H,20,21)
InChIKeyOHBNGZNNSGJXJD-UHFFFAOYSA-N
XLogP3.71
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-(5-octylpyrimidin-2-yl)phenol
CID 135689415
2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine
CID 21270948
[4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate
CID 20708922
2-(4-butyl-3-fluorophenyl)-5-hexylpyrimidine
CID 21270967
[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenyl] pentanoate
CID 19008379
(4-propylcyclohexyl) 4-(5-decylpyrimidin-2-yl)-2-fluorobenzoate
CID 21246815
(4-heptylcyclohexyl) 2-fluoro-4-(5-nonylpyrimidin-2-yl)benzoate
CID 21247098
(4-heptylcyclohexyl) 2-fluoro-4-(5-heptylpyrimidin-2-yl)benzoate
CID 21246978
(4-pentylcyclohexyl) 2-fluoro-4-(5-octylpyrimidin-2-yl)benzoate
CID 21247084
2-[3-fluoro-4-(4-pentylphenyl)phenyl]-5-hexylpyrimidine
CID 21271029
2-[3-fluoro-4-(4-heptylphenyl)phenyl]-5-pentylpyrimidine
CID 21270878
2-fluoro-4-nonylbenzoic acid
CID 57292315

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoic acid?
The IUPAC name of 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoic acid (CID 57180367) is 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoic acid?
The canonical SMILES for 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoic acid is CCCCCc1cnc(-c2ccc(C(=O)O)c(F)c2)nc1.
What is the InChIKey of 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoic acid?
The InChIKey is OHBNGZNNSGJXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-2-3-4-5-11-9-18-15(19-10-11)12-6-7-13(16(20)21)14(17)8-12/h6-10H,2-5H2,1H3,(H,20,21).
What are the key properties of 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoic acid?
2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoic acid has a molecular weight of 288.32 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoic acid is sourced from PubChem (CID 57180367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).