2-bromo-4-(3-tert-butylpyrrolidin-1-yl)-3-fluorobenzoic acid

C15H19BrFNO2 — CID 107540467

IUPAC2-bromo-4-(3-tert-butylpyrrolidin-1-yl)-3-fluorobenzoic acid
SMILESCC(C)(C)C1CCN(c2ccc(C(=O)O)c(Br)c2F)C1
InChIInChI=1S/C15H19BrFNO2/c1-15(2,3)9-6-7-18(8-9)11-5-4-10(14(19)20)12(16)13(11)17/h4-5,9H,6-8H2,1-3H3,(H,19,20)
InChIKeyIJPYBVJOOJANQR-UHFFFAOYSA-N
MW344.22 g/mol
LogP4.16
Rot. Bonds2

About 2-bromo-4-(3-tert-butylpyrrolidin-1-yl)-3-fluorobenzoic acid

2-bromo-4-(3-tert-butylpyrrolidin-1-yl)-3-fluorobenzoic acid (PubChem CID 107540467) has the molecular formula C15H19BrFNO2 and a molecular weight of 344.22 g/mol. Its IUPAC name is 2-bromo-4-(3-tert-butylpyrrolidin-1-yl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-bromo-4-(3-tert-butylpyrrolidin-1-yl)-3-fluorobenzoic acid
PubChem CID107540467
Molecular FormulaC15H19BrFNO2
Molecular Weight344.22 g/mol
Exact Mass343.06
IUPAC Name2-bromo-4-(3-tert-butylpyrrolidin-1-yl)-3-fluorobenzoic acid
SMILESCC(C)(C)C1CCN(c2ccc(C(=O)O)c(Br)c2F)C1
InChIInChI=1S/C15H19BrFNO2/c1-15(2,3)9-6-7-18(8-9)11-5-4-10(14(19)20)12(16)13(11)17/h4-5,9H,6-8H2,1-3H3,(H,19,20)
InChIKeyIJPYBVJOOJANQR-UHFFFAOYSA-N
XLogP4.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-bromo-4-(3-tert-butylpyrrolidin-1-yl)-3-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-4-(3,4-dimethylpiperidin-1-yl)-3-fluorobenzoic acid
CID 107540517
2-bromo-3-fluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid
CID 107540379
2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid
CID 107540548
4-(3-tert-butylpyrrolidin-1-yl)-2,3-difluorobenzenecarbothioamide
CID 107935234
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-bromo-3-fluorobenzoic acid
CID 107540433
2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzoic acid
CID 107540296
2-bromo-3-fluoro-4-(3-propoxypiperidin-1-yl)benzoic acid
CID 107540244
2-bromo-4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
CID 107540093
4-(3-tert-butylpyrrolidin-1-yl)-3-chlorobenzoic acid
CID 113417943
2-(3-tert-butylazetidin-1-yl)-5-fluorobenzoic acid
CID 79686313
2-bromo-3-fluoro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 106316901
methyl 2-bromo-3-fluoro-4-(4-hydroxypiperidin-1-yl)benzoate
CID 174254701

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3-tert-butylpyrrolidin-1-yl)-3-fluorobenzoic acid?
The IUPAC name of 2-bromo-4-(3-tert-butylpyrrolidin-1-yl)-3-fluorobenzoic acid (CID 107540467) is 2-bromo-4-(3-tert-butylpyrrolidin-1-yl)-3-fluorobenzoic acid.
What is the SMILES notation for 2-bromo-4-(3-tert-butylpyrrolidin-1-yl)-3-fluorobenzoic acid?
The canonical SMILES for 2-bromo-4-(3-tert-butylpyrrolidin-1-yl)-3-fluorobenzoic acid is CC(C)(C)C1CCN(c2ccc(C(=O)O)c(Br)c2F)C1.
What is the InChIKey of 2-bromo-4-(3-tert-butylpyrrolidin-1-yl)-3-fluorobenzoic acid?
The InChIKey is IJPYBVJOOJANQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO2/c1-15(2,3)9-6-7-18(8-9)11-5-4-10(14(19)20)12(16)13(11)17/h4-5,9H,6-8H2,1-3H3,(H,19,20).
What are the key properties of 2-bromo-4-(3-tert-butylpyrrolidin-1-yl)-3-fluorobenzoic acid?
2-bromo-4-(3-tert-butylpyrrolidin-1-yl)-3-fluorobenzoic acid has a molecular weight of 344.22 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3-tert-butylpyrrolidin-1-yl)-3-fluorobenzoic acid is sourced from PubChem (CID 107540467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).