1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]pyrrolidin-3-ol

C11H14BrFN2O — CID 107532348

IUPAC1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]pyrrolidin-3-ol
SMILESNCc1ccc(N2CCC(O)C2)c(F)c1Br
InChIInChI=1S/C11H14BrFN2O/c12-10-7(5-14)1-2-9(11(10)13)15-4-3-8(16)6-15/h1-2,8,16H,3-6,14H2
InChIKeyLBXVSOFQADJHPH-UHFFFAOYSA-N
MW289.15 g/mol
LogP1.62
Rot. Bonds2

About 1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]pyrrolidin-3-ol

1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]pyrrolidin-3-ol (PubChem CID 107532348) has the molecular formula C11H14BrFN2O and a molecular weight of 289.15 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]pyrrolidin-3-ol
PubChem CID107532348
Molecular FormulaC11H14BrFN2O
Molecular Weight289.15 g/mol
Exact Mass288.03
IUPAC Name1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]pyrrolidin-3-ol
SMILESNCc1ccc(N2CCC(O)C2)c(F)c1Br
InChIInChI=1S/C11H14BrFN2O/c12-10-7(5-14)1-2-9(11(10)13)15-4-3-8(16)6-15/h1-2,8,16H,3-6,14H2
InChIKeyLBXVSOFQADJHPH-UHFFFAOYSA-N
XLogP1.62
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.15
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]pyrrolidin-3-ol?
The IUPAC name of 1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]pyrrolidin-3-ol (CID 107532348) is 1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]pyrrolidin-3-ol is NCc1ccc(N2CCC(O)C2)c(F)c1Br.
What is the InChIKey of 1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]pyrrolidin-3-ol?
The InChIKey is LBXVSOFQADJHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFN2O/c12-10-7(5-14)1-2-9(11(10)13)15-4-3-8(16)6-15/h1-2,8,16H,3-6,14H2.
What are the key properties of 1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]pyrrolidin-3-ol?
1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]pyrrolidin-3-ol has a molecular weight of 289.15 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]pyrrolidin-3-ol is sourced from PubChem (CID 107532348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).