5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)benzoic acid

C15H20FNO2 — CID 114593911

IUPAC5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)benzoic acid
SMILESCC1CC(C)C(C)N(c2ccc(F)cc2C(=O)O)C1
InChIInChI=1S/C15H20FNO2/c1-9-6-10(2)11(3)17(8-9)14-5-4-12(16)7-13(14)15(18)19/h4-5,7,9-11H,6,8H2,1-3H3,(H,18,19)
InChIKeyVBQFIXGBVAKQMA-UHFFFAOYSA-N
MW265.33 g/mol
LogP3.39
Rot. Bonds2

About 5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)benzoic acid

5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)benzoic acid (PubChem CID 114593911) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is 5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)benzoic acid
PubChem CID114593911
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Name5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)benzoic acid
SMILESCC1CC(C)C(C)N(c2ccc(F)cc2C(=O)O)C1
InChIInChI=1S/C15H20FNO2/c1-9-6-10(2)11(3)17(8-9)14-5-4-12(16)7-13(14)15(18)19/h4-5,7,9-11H,6,8H2,1-3H3,(H,18,19)
InChIKeyVBQFIXGBVAKQMA-UHFFFAOYSA-N
XLogP3.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanol
CID 114594058
5-fluoro-2-(4-methylpiperidin-1-yl)benzoic acid
CID 43312941
5-fluoro-2-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid
CID 63535830
(2-amino-5-fluorophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 114591861
2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)benzoic acid
CID 114593618
5-bromo-2-(2,4-dimethylpyrrolidin-1-yl)benzoic acid
CID 114896030
5-fluoro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid
CID 102884312
2-methylsulfanyl-6-(2,3,5-trimethylpiperidin-1-yl)benzoic acid
CID 114597259
(2-bromo-5-fluorophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 114593396
N-[[5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)phenyl]methyl]cyclopropanamine
CID 114594212
2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-5-fluorobenzoic acid
CID 103499583
2-(3-tert-butylazetidin-1-yl)-5-fluorobenzoic acid
CID 79686313

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)benzoic acid?
The IUPAC name of 5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)benzoic acid (CID 114593911) is 5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)benzoic acid is CC1CC(C)C(C)N(c2ccc(F)cc2C(=O)O)C1.
What is the InChIKey of 5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)benzoic acid?
The InChIKey is VBQFIXGBVAKQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-9-6-10(2)11(3)17(8-9)14-5-4-12(16)7-13(14)15(18)19/h4-5,7,9-11H,6,8H2,1-3H3,(H,18,19).
What are the key properties of 5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)benzoic acid?
5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)benzoic acid has a molecular weight of 265.33 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 114593911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).