3-(3,5-dimethyl-1H-pyrrol-2-yl)-3-fluoropropanoic acid

C9H12FNO2 — CID 141395182

IUPAC3-(3,5-dimethyl-1H-pyrrol-2-yl)-3-fluoropropanoic acid
SMILESCc1cc(C)c(C(F)CC(=O)O)[nH]1
InChIInChI=1S/C9H12FNO2/c1-5-3-6(2)11-9(5)7(10)4-8(12)13/h3,7,11H,4H2,1-2H3,(H,12,13)
InChIKeyRORLVCGUDVFVNA-UHFFFAOYSA-N
MW185.20 g/mol
LogP2.12
Rot. Bonds3

About 3-(3,5-dimethyl-1H-pyrrol-2-yl)-3-fluoropropanoic acid

3-(3,5-dimethyl-1H-pyrrol-2-yl)-3-fluoropropanoic acid (PubChem CID 141395182) has the molecular formula C9H12FNO2 and a molecular weight of 185.20 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrrol-2-yl)-3-fluoropropanoic acid.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrrol-2-yl)-3-fluoropropanoic acid
PubChem CID141395182
Molecular FormulaC9H12FNO2
Molecular Weight185.20 g/mol
Exact Mass185.09
IUPAC Name3-(3,5-dimethyl-1H-pyrrol-2-yl)-3-fluoropropanoic acid
SMILESCc1cc(C)c(C(F)CC(=O)O)[nH]1
InChIInChI=1S/C9H12FNO2/c1-5-3-6(2)11-9(5)7(10)4-8(12)13/h3,7,11H,4H2,1-2H3,(H,12,13)
InChIKeyRORLVCGUDVFVNA-UHFFFAOYSA-N
XLogP2.12
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1H-pyrrol-2-yl)-3-fluoropropanoic acid?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrrol-2-yl)-3-fluoropropanoic acid (CID 141395182) is 3-(3,5-dimethyl-1H-pyrrol-2-yl)-3-fluoropropanoic acid.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrrol-2-yl)-3-fluoropropanoic acid?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrrol-2-yl)-3-fluoropropanoic acid is Cc1cc(C)c(C(F)CC(=O)O)[nH]1.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrrol-2-yl)-3-fluoropropanoic acid?
The InChIKey is RORLVCGUDVFVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO2/c1-5-3-6(2)11-9(5)7(10)4-8(12)13/h3,7,11H,4H2,1-2H3,(H,12,13).
What are the key properties of 3-(3,5-dimethyl-1H-pyrrol-2-yl)-3-fluoropropanoic acid?
3-(3,5-dimethyl-1H-pyrrol-2-yl)-3-fluoropropanoic acid has a molecular weight of 185.20 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrrol-2-yl)-3-fluoropropanoic acid is sourced from PubChem (CID 141395182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).