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

C13H17BrFNO — CID 116870231

IUPAC3-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]butan-1-amine
SMILESCC(CCN)C1(c2cc(Br)ccc2F)COC1
InChIInChI=1S/C13H17BrFNO/c1-9(4-5-16)13(7-17-8-13)11-6-10(14)2-3-12(11)15/h2-3,6,9H,4-5,7-8,16H2,1H3
InChIKeyLGUZZKHCWZCXET-UHFFFAOYSA-N
MW302.19 g/mol
LogP2.84
Rot. Bonds4

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

3-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]butan-1-amine (PubChem CID 116870231) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is 3-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]butan-1-amine.

Molecular Properties

Compound Name3-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]butan-1-amine
PubChem CID116870231
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC Name3-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]butan-1-amine
SMILESCC(CCN)C1(c2cc(Br)ccc2F)COC1
InChIInChI=1S/C13H17BrFNO/c1-9(4-5-16)13(7-17-8-13)11-6-10(14)2-3-12(11)15/h2-3,6,9H,4-5,7-8,16H2,1H3
InChIKeyLGUZZKHCWZCXET-UHFFFAOYSA-N
XLogP2.84
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-3-methylbutanenitrile
CID 116875577
3-(5-bromo-2-fluorophenyl)-3-chlorooxetane
CID 116876552
3-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-2-methylpropanoic acid
CID 116872169
1-[1-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]cyclobutyl]-N-methylmethanamine
CID 116874974
[2-(5-bromo-2-fluorophenyl)-1,3-dioxolan-2-yl]methanamine
CID 82973726
3-(4-bromo-2-fluorophenyl)butan-1-amine
CID 117367048
3-(4-bromo-2-fluorophenyl)oxetan-3-amine
CID 155977887
2-[3-(2,5-difluorophenyl)oxetan-3-yl]-3-methylbutanenitrile
CID 116875560
3-(aminomethyl)-N-(5-bromo-2-fluorophenyl)oxetane-3-carboxamide
CID 115185546
3-(5-bromo-2-fluorophenyl)azetidin-3-ol
CID 79742267
(6S)-6-(5-bromo-2-fluorophenyl)-6-methyl-4,5-dihydro-1,3-thiazin-2-amine
CID 67025525
[1-[3-(5-chloro-2-fluorophenyl)oxetan-3-yl]cyclopropyl]methanamine
CID 116874811

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]butan-1-amine?
The IUPAC name of 3-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]butan-1-amine (CID 116870231) is 3-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]butan-1-amine.
What is the SMILES notation for 3-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]butan-1-amine?
The canonical SMILES for 3-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]butan-1-amine is CC(CCN)C1(c2cc(Br)ccc2F)COC1.
What is the InChIKey of 3-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]butan-1-amine?
The InChIKey is LGUZZKHCWZCXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c1-9(4-5-16)13(7-17-8-13)11-6-10(14)2-3-12(11)15/h2-3,6,9H,4-5,7-8,16H2,1H3.
What are the key properties of 3-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]butan-1-amine?
3-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]butan-1-amine has a molecular weight of 302.19 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]butan-1-amine is sourced from PubChem (CID 116870231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).