N-[(5-bromofuran-2-yl)methyl]-3-fluoro-4-pyrrolidin-1-ylaniline

C15H16BrFN2O — CID 60935863

IUPACN-[(5-bromofuran-2-yl)methyl]-3-fluoro-4-pyrrolidin-1-ylaniline
SMILESFc1cc(NCc2ccc(Br)o2)ccc1N1CCCC1
InChIInChI=1S/C15H16BrFN2O/c16-15-6-4-12(20-15)10-18-11-3-5-14(13(17)9-11)19-7-1-2-8-19/h3-6,9,18H,1-2,7-8,10H2
InChIKeyOPZJEZSURMGYFK-UHFFFAOYSA-N
MW339.21 g/mol
LogP4.39
Rot. Bonds4

About N-[(5-bromofuran-2-yl)methyl]-3-fluoro-4-pyrrolidin-1-ylaniline

N-[(5-bromofuran-2-yl)methyl]-3-fluoro-4-pyrrolidin-1-ylaniline (PubChem CID 60935863) has the molecular formula C15H16BrFN2O and a molecular weight of 339.21 g/mol. Its IUPAC name is N-[(5-bromofuran-2-yl)methyl]-3-fluoro-4-pyrrolidin-1-ylaniline.

Molecular Properties

Compound NameN-[(5-bromofuran-2-yl)methyl]-3-fluoro-4-pyrrolidin-1-ylaniline
PubChem CID60935863
Molecular FormulaC15H16BrFN2O
Molecular Weight339.21 g/mol
Exact Mass338.04
IUPAC NameN-[(5-bromofuran-2-yl)methyl]-3-fluoro-4-pyrrolidin-1-ylaniline
SMILESFc1cc(NCc2ccc(Br)o2)ccc1N1CCCC1
InChIInChI=1S/C15H16BrFN2O/c16-15-6-4-12(20-15)10-18-11-3-5-14(13(17)9-11)19-7-1-2-8-19/h3-6,9,18H,1-2,7-8,10H2
InChIKeyOPZJEZSURMGYFK-UHFFFAOYSA-N
XLogP4.39
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromofuran-2-yl)methyl]-3-fluoro-4-pyrrolidin-1-ylaniline?
The IUPAC name of N-[(5-bromofuran-2-yl)methyl]-3-fluoro-4-pyrrolidin-1-ylaniline (CID 60935863) is N-[(5-bromofuran-2-yl)methyl]-3-fluoro-4-pyrrolidin-1-ylaniline.
What is the SMILES notation for N-[(5-bromofuran-2-yl)methyl]-3-fluoro-4-pyrrolidin-1-ylaniline?
The canonical SMILES for N-[(5-bromofuran-2-yl)methyl]-3-fluoro-4-pyrrolidin-1-ylaniline is Fc1cc(NCc2ccc(Br)o2)ccc1N1CCCC1.
What is the InChIKey of N-[(5-bromofuran-2-yl)methyl]-3-fluoro-4-pyrrolidin-1-ylaniline?
The InChIKey is OPZJEZSURMGYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2O/c16-15-6-4-12(20-15)10-18-11-3-5-14(13(17)9-11)19-7-1-2-8-19/h3-6,9,18H,1-2,7-8,10H2.
What are the key properties of N-[(5-bromofuran-2-yl)methyl]-3-fluoro-4-pyrrolidin-1-ylaniline?
N-[(5-bromofuran-2-yl)methyl]-3-fluoro-4-pyrrolidin-1-ylaniline has a molecular weight of 339.21 g/mol, XLogP of 4.39, 4 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]-3-fluoro-4-pyrrolidin-1-ylaniline is sourced from PubChem (CID 60935863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).