2-amino-1-[3-bromo-2-(cyclopropylmethoxy)-5-fluorophenyl]ethanone

C12H13BrFNO2 — CID 117486160

IUPAC2-amino-1-[3-bromo-2-(cyclopropylmethoxy)-5-fluorophenyl]ethanone
SMILESNCC(=O)c1cc(F)cc(Br)c1OCC1CC1
InChIInChI=1S/C12H13BrFNO2/c13-10-4-8(14)3-9(11(16)5-15)12(10)17-6-7-1-2-7/h3-4,7H,1-2,5-6,15H2
InChIKeyWEQPDEYTTBWMGJ-UHFFFAOYSA-N
MW302.14 g/mol
LogP2.52
Rot. Bonds5

About 2-amino-1-[3-bromo-2-(cyclopropylmethoxy)-5-fluorophenyl]ethanone

2-amino-1-[3-bromo-2-(cyclopropylmethoxy)-5-fluorophenyl]ethanone (PubChem CID 117486160) has the molecular formula C12H13BrFNO2 and a molecular weight of 302.14 g/mol. Its IUPAC name is 2-amino-1-[3-bromo-2-(cyclopropylmethoxy)-5-fluorophenyl]ethanone.

Molecular Properties

Compound Name2-amino-1-[3-bromo-2-(cyclopropylmethoxy)-5-fluorophenyl]ethanone
PubChem CID117486160
Molecular FormulaC12H13BrFNO2
Molecular Weight302.14 g/mol
Exact Mass301.01
IUPAC Name2-amino-1-[3-bromo-2-(cyclopropylmethoxy)-5-fluorophenyl]ethanone
SMILESNCC(=O)c1cc(F)cc(Br)c1OCC1CC1
InChIInChI=1S/C12H13BrFNO2/c13-10-4-8(14)3-9(11(16)5-15)12(10)17-6-7-1-2-7/h3-4,7H,1-2,5-6,15H2
InChIKeyWEQPDEYTTBWMGJ-UHFFFAOYSA-N
XLogP2.52
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-bromo-2-(cyclopropylmethoxy)-5-fluorophenyl]ethanone?
The IUPAC name of 2-amino-1-[3-bromo-2-(cyclopropylmethoxy)-5-fluorophenyl]ethanone (CID 117486160) is 2-amino-1-[3-bromo-2-(cyclopropylmethoxy)-5-fluorophenyl]ethanone.
What is the SMILES notation for 2-amino-1-[3-bromo-2-(cyclopropylmethoxy)-5-fluorophenyl]ethanone?
The canonical SMILES for 2-amino-1-[3-bromo-2-(cyclopropylmethoxy)-5-fluorophenyl]ethanone is NCC(=O)c1cc(F)cc(Br)c1OCC1CC1.
What is the InChIKey of 2-amino-1-[3-bromo-2-(cyclopropylmethoxy)-5-fluorophenyl]ethanone?
The InChIKey is WEQPDEYTTBWMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO2/c13-10-4-8(14)3-9(11(16)5-15)12(10)17-6-7-1-2-7/h3-4,7H,1-2,5-6,15H2.
What are the key properties of 2-amino-1-[3-bromo-2-(cyclopropylmethoxy)-5-fluorophenyl]ethanone?
2-amino-1-[3-bromo-2-(cyclopropylmethoxy)-5-fluorophenyl]ethanone has a molecular weight of 302.14 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3-bromo-2-(cyclopropylmethoxy)-5-fluorophenyl]ethanone is sourced from PubChem (CID 117486160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).