1-[3-(5-bromo-2-fluorophenyl)-1,2-oxazol-5-yl]butan-1-amine

C13H14BrFN2O — CID 114160485

IUPAC1-[3-(5-bromo-2-fluorophenyl)-1,2-oxazol-5-yl]butan-1-amine
SMILESCCCC(N)c1cc(-c2cc(Br)ccc2F)no1
InChIInChI=1S/C13H14BrFN2O/c1-2-3-11(16)13-7-12(17-18-13)9-6-8(14)4-5-10(9)15/h4-7,11H,2-3,16H2,1H3
InChIKeyNEIDSEVFRCIVBQ-UHFFFAOYSA-N
MW313.17 g/mol
LogP4.04
Rot. Bonds4

About 1-[3-(5-bromo-2-fluorophenyl)-1,2-oxazol-5-yl]butan-1-amine

1-[3-(5-bromo-2-fluorophenyl)-1,2-oxazol-5-yl]butan-1-amine (PubChem CID 114160485) has the molecular formula C13H14BrFN2O and a molecular weight of 313.17 g/mol. Its IUPAC name is 1-[3-(5-bromo-2-fluorophenyl)-1,2-oxazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name1-[3-(5-bromo-2-fluorophenyl)-1,2-oxazol-5-yl]butan-1-amine
PubChem CID114160485
Molecular FormulaC13H14BrFN2O
Molecular Weight313.17 g/mol
Exact Mass312.03
IUPAC Name1-[3-(5-bromo-2-fluorophenyl)-1,2-oxazol-5-yl]butan-1-amine
SMILESCCCC(N)c1cc(-c2cc(Br)ccc2F)no1
InChIInChI=1S/C13H14BrFN2O/c1-2-3-11(16)13-7-12(17-18-13)9-6-8(14)4-5-10(9)15/h4-7,11H,2-3,16H2,1H3
InChIKeyNEIDSEVFRCIVBQ-UHFFFAOYSA-N
XLogP4.04
TPSA52.05 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 ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(4-fluoro-3-methylphenyl)-1,2-oxazol-5-yl]butan-1-amine
CID 106224128
1-[3-(3-bromophenyl)-1,2-oxazol-5-yl]butan-1-amine
CID 114160504
1-[3-(2-bromo-4,5-dimethoxyphenyl)-1,2-oxazol-5-yl]butan-1-amine
CID 106224350
1-[3-(2-chloro-3,4-dimethoxyphenyl)-1,2-oxazol-5-yl]butan-1-amine
CID 106224178
1-[3-(3,5-difluorophenyl)-1,2-oxazol-5-yl]propan-1-amine
CID 106224117
4-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]butan-2-amine
CID 116965145
1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 104635299
1-[5-(4-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 61325627
1-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 61325629
1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61325188
2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]butan-1-amine
CID 116967305
1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866083

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-bromo-2-fluorophenyl)-1,2-oxazol-5-yl]butan-1-amine?
The IUPAC name of 1-[3-(5-bromo-2-fluorophenyl)-1,2-oxazol-5-yl]butan-1-amine (CID 114160485) is 1-[3-(5-bromo-2-fluorophenyl)-1,2-oxazol-5-yl]butan-1-amine.
What is the SMILES notation for 1-[3-(5-bromo-2-fluorophenyl)-1,2-oxazol-5-yl]butan-1-amine?
The canonical SMILES for 1-[3-(5-bromo-2-fluorophenyl)-1,2-oxazol-5-yl]butan-1-amine is CCCC(N)c1cc(-c2cc(Br)ccc2F)no1.
What is the InChIKey of 1-[3-(5-bromo-2-fluorophenyl)-1,2-oxazol-5-yl]butan-1-amine?
The InChIKey is NEIDSEVFRCIVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O/c1-2-3-11(16)13-7-12(17-18-13)9-6-8(14)4-5-10(9)15/h4-7,11H,2-3,16H2,1H3.
What are the key properties of 1-[3-(5-bromo-2-fluorophenyl)-1,2-oxazol-5-yl]butan-1-amine?
1-[3-(5-bromo-2-fluorophenyl)-1,2-oxazol-5-yl]butan-1-amine has a molecular weight of 313.17 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-bromo-2-fluorophenyl)-1,2-oxazol-5-yl]butan-1-amine is sourced from PubChem (CID 114160485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).