N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzoxazol-5-amine

C15H12BrFN2O — CID 43093225

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzoxazol-5-amine
SMILESCc1nc2cc(NCc3ccc(Br)cc3F)ccc2o1
InChIInChI=1S/C15H12BrFN2O/c1-9-19-14-7-12(4-5-15(14)20-9)18-8-10-2-3-11(16)6-13(10)17/h2-7,18H,8H2,1H3
InChIKeyJUPPGBHPRULHMA-UHFFFAOYSA-N
MW335.18 g/mol
LogP4.65
Rot. Bonds3

About N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzoxazol-5-amine

N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzoxazol-5-amine (PubChem CID 43093225) has the molecular formula C15H12BrFN2O and a molecular weight of 335.18 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzoxazol-5-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzoxazol-5-amine
PubChem CID43093225
Molecular FormulaC15H12BrFN2O
Molecular Weight335.18 g/mol
Exact Mass334.01
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzoxazol-5-amine
SMILESCc1nc2cc(NCc3ccc(Br)cc3F)ccc2o1
InChIInChI=1S/C15H12BrFN2O/c1-9-19-14-7-12(4-5-15(14)20-9)18-8-10-2-3-11(16)6-13(10)17/h2-7,18H,8H2,1H3
InChIKeyJUPPGBHPRULHMA-UHFFFAOYSA-N
XLogP4.65
TPSA38.06 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 ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-6-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]phenol
CID 115951019
4-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]benzene-1,3-diol
CID 28675939
N-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-3-methylaniline
CID 55194295
N-[(5-bromothiophen-2-yl)methyl]-2-methyl-1,3-benzoxazol-5-amine
CID 28676136
N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
CID 43230996
N-ethyl-2-methyl-1,3-benzoxazol-5-amine
CID 28676121
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methyl-1,3-benzoxazol-5-amine
CID 102831114
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine
CID 82964735
N'-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine
CID 115201041
2-methyl-N-[[4-(methylamino)phenyl]methyl]-1,3-benzoxazol-5-amine
CID 115212658
2-fluoro-5-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]benzonitrile
CID 107936086
2-ethyl-N-[(2-fluorophenyl)methyl]-1,3-benzoxazol-5-amine
CID 60930795

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzoxazol-5-amine?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzoxazol-5-amine (CID 43093225) is N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzoxazol-5-amine.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzoxazol-5-amine?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzoxazol-5-amine is Cc1nc2cc(NCc3ccc(Br)cc3F)ccc2o1.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzoxazol-5-amine?
The InChIKey is JUPPGBHPRULHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2O/c1-9-19-14-7-12(4-5-15(14)20-9)18-8-10-2-3-11(16)6-13(10)17/h2-7,18H,8H2,1H3.
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzoxazol-5-amine?
N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzoxazol-5-amine has a molecular weight of 335.18 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzoxazol-5-amine is sourced from PubChem (CID 43093225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).