[(2R)-3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium

C12H17BrF2NO2+ — CID 6939021

IUPAC[(2R)-3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium
SMILESCC(C)[NH2+]C[C@@H](O)COc1c(F)cc(Br)cc1F
InChIInChI=1S/C12H16BrF2NO2/c1-7(2)16-5-9(17)6-18-12-10(14)3-8(13)4-11(12)15/h3-4,7,9,16-17H,5-6H2,1-2H3/p+1/t9-/m1/s1
InChIKeyHAVZRONFLIJBFX-SECBINFHSA-O
MW325.17 g/mol
LogP1.44
Rot. Bonds6

About [(2R)-3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium

[(2R)-3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium (PubChem CID 6939021) has the molecular formula C12H17BrF2NO2+ and a molecular weight of 325.17 g/mol. Its IUPAC name is [(2R)-3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium.

Molecular Properties

Compound Name[(2R)-3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium
PubChem CID6939021
Molecular FormulaC12H17BrF2NO2+
Molecular Weight325.17 g/mol
Exact Mass324.04
IUPAC Name[(2R)-3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium
SMILESCC(C)[NH2+]C[C@@H](O)COc1c(F)cc(Br)cc1F
InChIInChI=1S/C12H16BrF2NO2/c1-7(2)16-5-9(17)6-18-12-10(14)3-8(13)4-11(12)15/h3-4,7,9,16-17H,5-6H2,1-2H3/p+1/t9-/m1/s1
InChIKeyHAVZRONFLIJBFX-SECBINFHSA-O
XLogP1.44
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]-(2,4,4-trimethylpentan-2-yl)azanium
CID 2265820
(2S)-1-(4-bromo-2,6-difluorophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 6596232
1-(4-bromo-2,6-difluorophenoxy)-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol
CID 3415689
1-[3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]pyrrolidine-2,5-dione
CID 132585763
[2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]-propan-2-ylazanium chloride
CID 110184547
1-(4-bromo-2,6-difluorophenoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol chloride
CID 21237785
[3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 4751881
[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-propan-2-ylazanium
CID 6922817
[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 7721871
(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylazanium chloride
CID 43834240
[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 6940656
4-(3-ethoxy-2-hydroxypropoxy)-3,5-difluorobenzoic acid
CID 79892068

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium?
The IUPAC name of [(2R)-3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium (CID 6939021) is [(2R)-3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium.
What is the SMILES notation for [(2R)-3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium?
The canonical SMILES for [(2R)-3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium is CC(C)[NH2+]C[C@@H](O)COc1c(F)cc(Br)cc1F.
What is the InChIKey of [(2R)-3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium?
The InChIKey is HAVZRONFLIJBFX-SECBINFHSA-O. The full InChI is InChI=1S/C12H16BrF2NO2/c1-7(2)16-5-9(17)6-18-12-10(14)3-8(13)4-11(12)15/h3-4,7,9,16-17H,5-6H2,1-2H3/p+1/t9-/m1/s1.
What are the key properties of [(2R)-3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium?
[(2R)-3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium has a molecular weight of 325.17 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium is sourced from PubChem (CID 6939021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).