N-[(3-bromo-5-fluorophenyl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine

C15H17BrFNO — CID 79710855

IUPACN-[(3-bromo-5-fluorophenyl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine
SMILESCc1cc(C(C)NCc2cc(F)cc(Br)c2)c(C)o1
InChIInChI=1S/C15H17BrFNO/c1-9-4-15(11(3)19-9)10(2)18-8-12-5-13(16)7-14(17)6-12/h4-7,10,18H,8H2,1-3H3
InChIKeyZVHWGBSYNCEJRT-UHFFFAOYSA-N
MW326.21 g/mol
LogP4.65
Rot. Bonds4

About N-[(3-bromo-5-fluorophenyl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine

N-[(3-bromo-5-fluorophenyl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine (PubChem CID 79710855) has the molecular formula C15H17BrFNO and a molecular weight of 326.21 g/mol. Its IUPAC name is N-[(3-bromo-5-fluorophenyl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-5-fluorophenyl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine
PubChem CID79710855
Molecular FormulaC15H17BrFNO
Molecular Weight326.21 g/mol
Exact Mass325.05
IUPAC NameN-[(3-bromo-5-fluorophenyl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine
SMILESCc1cc(C(C)NCc2cc(F)cc(Br)c2)c(C)o1
InChIInChI=1S/C15H17BrFNO/c1-9-4-15(11(3)19-9)10(2)18-8-12-5-13(16)7-14(17)6-12/h4-7,10,18H,8H2,1-3H3
InChIKeyZVHWGBSYNCEJRT-UHFFFAOYSA-N
XLogP4.65
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine?
The IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine (CID 79710855) is N-[(3-bromo-5-fluorophenyl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine.
What is the SMILES notation for N-[(3-bromo-5-fluorophenyl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine?
The canonical SMILES for N-[(3-bromo-5-fluorophenyl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine is Cc1cc(C(C)NCc2cc(F)cc(Br)c2)c(C)o1.
What is the InChIKey of N-[(3-bromo-5-fluorophenyl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine?
The InChIKey is ZVHWGBSYNCEJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNO/c1-9-4-15(11(3)19-9)10(2)18-8-12-5-13(16)7-14(17)6-12/h4-7,10,18H,8H2,1-3H3.
What are the key properties of N-[(3-bromo-5-fluorophenyl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine?
N-[(3-bromo-5-fluorophenyl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine has a molecular weight of 326.21 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-fluorophenyl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine is sourced from PubChem (CID 79710855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).