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

C13H18BrFN2O — CID 107532475

IUPAC1-[1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]pyrrolidin-3-yl]ethanol
SMILESCC(O)C1CCN(c2ccc(CN)c(Br)c2F)C1
InChIInChI=1S/C13H18BrFN2O/c1-8(18)10-4-5-17(7-10)11-3-2-9(6-16)12(14)13(11)15/h2-3,8,10,18H,4-7,16H2,1H3
InChIKeyXERDAYKYAQNAFH-UHFFFAOYSA-N
MW317.20 g/mol
LogP2.25
Rot. Bonds3

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

1-[1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]pyrrolidin-3-yl]ethanol (PubChem CID 107532475) has the molecular formula C13H18BrFN2O and a molecular weight of 317.20 g/mol. Its IUPAC name is 1-[1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name1-[1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]pyrrolidin-3-yl]ethanol
PubChem CID107532475
Molecular FormulaC13H18BrFN2O
Molecular Weight317.20 g/mol
Exact Mass316.06
IUPAC Name1-[1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]pyrrolidin-3-yl]ethanol
SMILESCC(O)C1CCN(c2ccc(CN)c(Br)c2F)C1
InChIInChI=1S/C13H18BrFN2O/c1-8(18)10-4-5-17(7-10)11-3-2-9(6-16)12(14)13(11)15/h2-3,8,10,18H,4-7,16H2,1H3
InChIKeyXERDAYKYAQNAFH-UHFFFAOYSA-N
XLogP2.25
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[4-(aminomethyl)-2,3-difluorophenyl]pyrrolidin-3-yl]ethanol
CID 107933036
1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]-N,N-diethylpyrrolidin-3-amine
CID 107532368
1-[1-[2-(aminomethyl)-4-bromophenyl]pyrrolidin-3-yl]ethanol
CID 114889778
1-[1-[4-(aminomethyl)-3-fluorophenyl]pyrrolidin-3-yl]ethanol
CID 112624320
[2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]methanamine
CID 107532524
1-[1-[2-(aminomethyl)-3-fluorophenyl]pyrrolidin-3-yl]ethanol
CID 112624306
1-[1-[4-(aminomethyl)-3-pyridinyl]pyrrolidin-3-yl]ethanol
CID 112624325
[2-bromo-4-(4-butan-2-ylpiperazin-1-yl)-3-fluorophenyl]methanamine
CID 107532343
2,3-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzonitrile
CID 114017754
N-[[1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]piperidin-4-yl]methyl]acetamide
CID 107532516
3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide
CID 112627808
[2,3-difluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]methanamine
CID 107933093

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]pyrrolidin-3-yl]ethanol?
The IUPAC name of 1-[1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]pyrrolidin-3-yl]ethanol (CID 107532475) is 1-[1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 1-[1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]pyrrolidin-3-yl]ethanol?
The canonical SMILES for 1-[1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]pyrrolidin-3-yl]ethanol is CC(O)C1CCN(c2ccc(CN)c(Br)c2F)C1.
What is the InChIKey of 1-[1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]pyrrolidin-3-yl]ethanol?
The InChIKey is XERDAYKYAQNAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O/c1-8(18)10-4-5-17(7-10)11-3-2-9(6-16)12(14)13(11)15/h2-3,8,10,18H,4-7,16H2,1H3.
What are the key properties of 1-[1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]pyrrolidin-3-yl]ethanol?
1-[1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]pyrrolidin-3-yl]ethanol has a molecular weight of 317.20 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 107532475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).