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

C13H14BrFN2O — CID 65239484

IUPACN-[[5-(3-bromo-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnoc1-c1ccc(F)c(Br)c1
InChIInChI=1S/C13H14BrFN2O/c1-8(2)16-6-10-7-17-18-13(10)9-3-4-12(15)11(14)5-9/h3-5,7-8,16H,6H2,1-2H3
InChIKeyVHXHHZIYATVZHO-UHFFFAOYSA-N
MW313.17 g/mol
LogP3.74
Rot. Bonds4

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

N-[[5-(3-bromo-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine (PubChem CID 65239484) has the molecular formula C13H14BrFN2O and a molecular weight of 313.17 g/mol. Its IUPAC name is N-[[5-(3-bromo-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(3-bromo-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine
PubChem CID65239484
Molecular FormulaC13H14BrFN2O
Molecular Weight313.17 g/mol
Exact Mass312.03
IUPAC NameN-[[5-(3-bromo-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnoc1-c1ccc(F)c(Br)c1
InChIInChI=1S/C13H14BrFN2O/c1-8(2)16-6-10-7-17-18-13(10)9-3-4-12(15)11(14)5-9/h3-5,7-8,16H,6H2,1-2H3
InChIKeyVHXHHZIYATVZHO-UHFFFAOYSA-N
XLogP3.74
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-(3-bromo-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpropan-1-amine
CID 65240288
N-[[5-(3-bromo-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 65237332
N-[(5-naphthalen-2-yl-1,2-oxazol-4-yl)methyl]propan-2-amine
CID 65239769
N-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]propan-2-amine
CID 65240224
N-[[5-(2,4-difluorophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine
CID 65239826
N-[[5-(4-methyl-3-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine
CID 65239426
N-[[5-(4-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine
CID 65239538
2-[5-(3,4-difluorophenyl)-1,2-oxazol-4-yl]ethanamine
CID 82287308
N-[[5-(4-chlorophenyl)-1,2-oxazol-4-yl]methyl]ethanamine
CID 65239703
N-[[5-(1-benzothiophen-2-yl)-1,2-oxazol-4-yl]methyl]propan-2-amine
CID 114911177
N-[[5-(3-bromophenyl)-2-fluorophenyl]methyl]propan-2-amine
CID 115503889
N-[[5-(5-bromo-2-fluorophenyl)-2-fluorophenyl]methyl]propan-2-amine
CID 79742526

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-bromo-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(3-bromo-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine (CID 65239484) is N-[[5-(3-bromo-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(3-bromo-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(3-bromo-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cnoc1-c1ccc(F)c(Br)c1.
What is the InChIKey of N-[[5-(3-bromo-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine?
The InChIKey is VHXHHZIYATVZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O/c1-8(2)16-6-10-7-17-18-13(10)9-3-4-12(15)11(14)5-9/h3-5,7-8,16H,6H2,1-2H3.
What are the key properties of N-[[5-(3-bromo-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine?
N-[[5-(3-bromo-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine has a molecular weight of 313.17 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-bromo-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 65239484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).