N-[(5-bromofuran-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

C12H16BrF3N2O — CID 60856141

IUPACN-[(5-bromofuran-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESFC(F)(F)CN1CCC(CNCc2ccc(Br)o2)C1
InChIInChI=1S/C12H16BrF3N2O/c13-11-2-1-10(19-11)6-17-5-9-3-4-18(7-9)8-12(14,15)16/h1-2,9,17H,3-8H2
InChIKeyCTHZSAJPTXFLHH-UHFFFAOYSA-N
MW341.17 g/mol
LogP3.02
Rot. Bonds5

About N-[(5-bromofuran-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

N-[(5-bromofuran-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (PubChem CID 60856141) has the molecular formula C12H16BrF3N2O and a molecular weight of 341.17 g/mol. Its IUPAC name is N-[(5-bromofuran-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound NameN-[(5-bromofuran-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
PubChem CID60856141
Molecular FormulaC12H16BrF3N2O
Molecular Weight341.17 g/mol
Exact Mass340.04
IUPAC NameN-[(5-bromofuran-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESFC(F)(F)CN1CCC(CNCc2ccc(Br)o2)C1
InChIInChI=1S/C12H16BrF3N2O/c13-11-2-1-10(19-11)6-17-5-9-3-4-18(7-9)8-12(14,15)16/h1-2,9,17H,3-8H2
InChIKeyCTHZSAJPTXFLHH-UHFFFAOYSA-N
XLogP3.02
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromofuran-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The IUPAC name of N-[(5-bromofuran-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (CID 60856141) is N-[(5-bromofuran-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for N-[(5-bromofuran-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for N-[(5-bromofuran-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is FC(F)(F)CN1CCC(CNCc2ccc(Br)o2)C1.
What is the InChIKey of N-[(5-bromofuran-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The InChIKey is CTHZSAJPTXFLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF3N2O/c13-11-2-1-10(19-11)6-17-5-9-3-4-18(7-9)8-12(14,15)16/h1-2,9,17H,3-8H2.
What are the key properties of N-[(5-bromofuran-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
N-[(5-bromofuran-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine has a molecular weight of 341.17 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromofuran-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 60856141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).