2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanamine

C13H17BrFNO — CID 115819109

IUPAC2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanamine
SMILESCC1CC(C(N)Cc2ccc(F)c(Br)c2)CO1
InChIInChI=1S/C13H17BrFNO/c1-8-4-10(7-17-8)13(16)6-9-2-3-12(15)11(14)5-9/h2-3,5,8,10,13H,4,6-7,16H2,1H3
InChIKeyXHDGZFKGFJLIEP-UHFFFAOYSA-N
MW302.19 g/mol
LogP2.88
Rot. Bonds3

About 2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanamine

2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanamine (PubChem CID 115819109) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanamine.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanamine
PubChem CID115819109
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC Name2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanamine
SMILESCC1CC(C(N)Cc2ccc(F)c(Br)c2)CO1
InChIInChI=1S/C13H17BrFNO/c1-8-4-10(7-17-8)13(16)6-9-2-3-12(15)11(14)5-9/h2-3,5,8,10,13H,4,6-7,16H2,1H3
InChIKeyXHDGZFKGFJLIEP-UHFFFAOYSA-N
XLogP2.88
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dichlorophenyl)-1-(5-methyloxolan-3-yl)ethanamine
CID 114825906
2-(2-bromo-3-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanamine
CID 105020731
2-(2,6-difluorophenyl)-1-(5-methyloxolan-3-yl)ethanamine
CID 114825914
2-(3-bromo-4-fluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)ethanamine
CID 65412077
(3-bromo-4-fluorophenyl)-(5-methyloxolan-3-yl)methanol
CID 114826764
2-(3,4-difluorophenyl)-1-(5-methyloxolan-3-yl)ethanol
CID 114822937
2-(3-bromo-4-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine
CID 65352808
2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanone
CID 114964753
2-(3-bromo-4-fluorophenyl)-1-(1,4-oxathian-2-yl)ethanamine
CID 79963811
2-(5-bromo-2-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanol
CID 115784886
2-(3-bromo-4-fluorophenyl)-1-(4-propan-2-ylmorpholin-2-yl)ethanamine
CID 79663557
2-(3-bromo-4-methoxyphenyl)-1-(5-methyloxolan-3-yl)ethanol
CID 115779418

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanamine?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanamine (CID 115819109) is 2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanamine.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanamine?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanamine is CC1CC(C(N)Cc2ccc(F)c(Br)c2)CO1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanamine?
The InChIKey is XHDGZFKGFJLIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c1-8-4-10(7-17-8)13(16)6-9-2-3-12(15)11(14)5-9/h2-3,5,8,10,13H,4,6-7,16H2,1H3.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanamine?
2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanamine has a molecular weight of 302.19 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanamine is sourced from PubChem (CID 115819109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).