2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine

C15H12BrFN2O — CID 107955370

IUPAC2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine
SMILESNC(Cc1nc2ccccc2o1)c1ccc(F)c(Br)c1
InChIInChI=1S/C15H12BrFN2O/c16-10-7-9(5-6-11(10)17)12(18)8-15-19-13-3-1-2-4-14(13)20-15/h1-7,12H,8,18H2
InChIKeyDZWIDCUHGZBVOZ-UHFFFAOYSA-N
MW335.18 g/mol
LogP3.97
Rot. Bonds3

About 2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine

2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine (PubChem CID 107955370) has the molecular formula C15H12BrFN2O and a molecular weight of 335.18 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine
PubChem CID107955370
Molecular FormulaC15H12BrFN2O
Molecular Weight335.18 g/mol
Exact Mass334.01
IUPAC Name2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine
SMILESNC(Cc1nc2ccccc2o1)c1ccc(F)c(Br)c1
InChIInChI=1S/C15H12BrFN2O/c16-10-7-9(5-6-11(10)17)12(18)8-15-19-13-3-1-2-4-14(13)20-15/h1-7,12H,8,18H2
InChIKeyDZWIDCUHGZBVOZ-UHFFFAOYSA-N
XLogP3.97
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.18
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzoxazol-2-yl)-1-(3,5-dibromophenyl)ethanamine
CID 107980650
1-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)ethanamine
CID 43118553
2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine
CID 82809666
2-[2-bromo-2-(4-chlorophenyl)ethyl]-1,3-benzoxazole
CID 66461240
2-[2-bromo-2-(2-bromo-6-fluorophenyl)ethyl]-1,3-benzoxazole
CID 114561359
1-(1,3-benzoxazol-2-yl)propan-2-amine;ethane
CID 142930322
2-(1,3-benzoxazol-2-yl)-1-(2,5-dimethylfuran-3-yl)ethanamine
CID 43118536
2-(3-bromo-4-fluorophenyl)-1-naphthalen-2-ylethanamine
CID 63416624
2-(2-bromo-2-phenylethyl)-1,3-benzoxazole
CID 66458807
2-[2-bromo-2-(2-bromophenyl)ethyl]-1,3-benzoxazole
CID 66461626
1-(3-bromo-4-fluorophenyl)-2-(1,3-thiazol-5-yl)ethanamine
CID 112643573
2-[2-bromo-2-(3-bromophenyl)ethyl]-1,3-benzoxazole
CID 66459827

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine (CID 107955370) is 2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine is NC(Cc1nc2ccccc2o1)c1ccc(F)c(Br)c1.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine?
The InChIKey is DZWIDCUHGZBVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2O/c16-10-7-9(5-6-11(10)17)12(18)8-15-19-13-3-1-2-4-14(13)20-15/h1-7,12H,8,18H2.
What are the key properties of 2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine?
2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine has a molecular weight of 335.18 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine is sourced from PubChem (CID 107955370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).