3-fluoro-2-methyl-5-(2-methylpyrrolidin-2-yl)benzoic acid

C13H16FNO2 — CID 117346601

IUPAC3-fluoro-2-methyl-5-(2-methylpyrrolidin-2-yl)benzoic acid
SMILESCc1c(F)cc(C2(C)CCCN2)cc1C(=O)O
InChIInChI=1S/C13H16FNO2/c1-8-10(12(16)17)6-9(7-11(8)14)13(2)4-3-5-15-13/h6-7,15H,3-5H2,1-2H3,(H,16,17)
InChIKeyPYQQCKOELGHRHJ-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.43
Rot. Bonds2

About 3-fluoro-2-methyl-5-(2-methylpyrrolidin-2-yl)benzoic acid

3-fluoro-2-methyl-5-(2-methylpyrrolidin-2-yl)benzoic acid (PubChem CID 117346601) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 3-fluoro-2-methyl-5-(2-methylpyrrolidin-2-yl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-methyl-5-(2-methylpyrrolidin-2-yl)benzoic acid
PubChem CID117346601
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name3-fluoro-2-methyl-5-(2-methylpyrrolidin-2-yl)benzoic acid
SMILESCc1c(F)cc(C2(C)CCCN2)cc1C(=O)O
InChIInChI=1S/C13H16FNO2/c1-8-10(12(16)17)6-9(7-11(8)14)13(2)4-3-5-15-13/h6-7,15H,3-5H2,1-2H3,(H,16,17)
InChIKeyPYQQCKOELGHRHJ-UHFFFAOYSA-N
XLogP2.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methyl-5-(2-methylpyrrolidin-2-yl)benzoic acid?
The IUPAC name of 3-fluoro-2-methyl-5-(2-methylpyrrolidin-2-yl)benzoic acid (CID 117346601) is 3-fluoro-2-methyl-5-(2-methylpyrrolidin-2-yl)benzoic acid.
What is the SMILES notation for 3-fluoro-2-methyl-5-(2-methylpyrrolidin-2-yl)benzoic acid?
The canonical SMILES for 3-fluoro-2-methyl-5-(2-methylpyrrolidin-2-yl)benzoic acid is Cc1c(F)cc(C2(C)CCCN2)cc1C(=O)O.
What is the InChIKey of 3-fluoro-2-methyl-5-(2-methylpyrrolidin-2-yl)benzoic acid?
The InChIKey is PYQQCKOELGHRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-8-10(12(16)17)6-9(7-11(8)14)13(2)4-3-5-15-13/h6-7,15H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 3-fluoro-2-methyl-5-(2-methylpyrrolidin-2-yl)benzoic acid?
3-fluoro-2-methyl-5-(2-methylpyrrolidin-2-yl)benzoic acid has a molecular weight of 237.27 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methyl-5-(2-methylpyrrolidin-2-yl)benzoic acid is sourced from PubChem (CID 117346601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).