4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoroaniline

C12H12BrFN2O — CID 54882218

IUPAC4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoroaniline
SMILESCc1nc(CNc2ccc(Br)cc2F)oc1C
InChIInChI=1S/C12H12BrFN2O/c1-7-8(2)17-12(16-7)6-15-11-4-3-9(13)5-10(11)14/h3-5,15H,6H2,1-2H3
InChIKeyPAQJKCDFIVXAGN-UHFFFAOYSA-N
MW299.14 g/mol
LogP3.81
Rot. Bonds3

About 4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoroaniline

4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoroaniline (PubChem CID 54882218) has the molecular formula C12H12BrFN2O and a molecular weight of 299.14 g/mol. Its IUPAC name is 4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoroaniline.

Molecular Properties

Compound Name4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoroaniline
PubChem CID54882218
Molecular FormulaC12H12BrFN2O
Molecular Weight299.14 g/mol
Exact Mass298.01
IUPAC Name4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoroaniline
SMILESCc1nc(CNc2ccc(Br)cc2F)oc1C
InChIInChI=1S/C12H12BrFN2O/c1-7-8(2)17-12(16-7)6-15-11-4-3-9(13)5-10(11)14/h3-5,15H,6H2,1-2H3
InChIKeyPAQJKCDFIVXAGN-UHFFFAOYSA-N
XLogP3.81
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.14
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoroaniline?
The IUPAC name of 4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoroaniline (CID 54882218) is 4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoroaniline.
What is the SMILES notation for 4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoroaniline?
The canonical SMILES for 4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoroaniline is Cc1nc(CNc2ccc(Br)cc2F)oc1C.
What is the InChIKey of 4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoroaniline?
The InChIKey is PAQJKCDFIVXAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O/c1-7-8(2)17-12(16-7)6-15-11-4-3-9(13)5-10(11)14/h3-5,15H,6H2,1-2H3.
What are the key properties of 4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoroaniline?
4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoroaniline has a molecular weight of 299.14 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoroaniline is sourced from PubChem (CID 54882218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).