1-[(5-bromo-2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H12BrF4NO2 — CID 63710008

IUPAC1-[(5-bromo-2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(Cc2cc(Br)ccc2F)C1
InChIInChI=1S/C13H12BrF4NO2/c14-9-1-2-10(15)8(5-9)6-19-4-3-12(7-19,11(20)21)13(16,17)18/h1-2,5H,3-4,6-7H2,(H,20,21)
InChIKeyYQHPPILEJIPQBR-UHFFFAOYSA-N
MW370.14 g/mol
LogP3.43
Rot. Bonds3

About 1-[(5-bromo-2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[(5-bromo-2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63710008) has the molecular formula C13H12BrF4NO2 and a molecular weight of 370.14 g/mol. Its IUPAC name is 1-[(5-bromo-2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63710008
Molecular FormulaC13H12BrF4NO2
Molecular Weight370.14 g/mol
Exact Mass369.00
IUPAC Name1-[(5-bromo-2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(Cc2cc(Br)ccc2F)C1
InChIInChI=1S/C13H12BrF4NO2/c14-9-1-2-10(15)8(5-9)6-19-4-3-12(7-19,11(20)21)13(16,17)18/h1-2,5H,3-4,6-7H2,(H,20,21)
InChIKeyYQHPPILEJIPQBR-UHFFFAOYSA-N
XLogP3.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.14
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63710008) is 1-[(5-bromo-2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(Cc2cc(Br)ccc2F)C1.
What is the InChIKey of 1-[(5-bromo-2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YQHPPILEJIPQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF4NO2/c14-9-1-2-10(15)8(5-9)6-19-4-3-12(7-19,11(20)21)13(16,17)18/h1-2,5H,3-4,6-7H2,(H,20,21).
What are the key properties of 1-[(5-bromo-2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[(5-bromo-2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 370.14 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63710008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).