[(2S)-3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]-(2,4,4-trimethylpentan-2-yl)azanium

C17H27BrF2NO2+ — CID 2265820

IUPAC[(2S)-3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]-(2,4,4-trimethylpentan-2-yl)azanium
SMILESCC(C)(C)CC(C)(C)[NH2+]C[C@H](O)COc1c(F)cc(Br)cc1F
InChIInChI=1S/C17H26BrF2NO2/c1-16(2,3)10-17(4,5)21-8-12(22)9-23-15-13(19)6-11(18)7-14(15)20/h6-7,12,21-22H,8-10H2,1-5H3/p+1/t12-/m0/s1
InChIKeyZZAZHFYLWKJNNT-LBPRGKRZSA-O
MW395.31 g/mol
LogP3.25
Rot. Bonds7

About [(2S)-3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]-(2,4,4-trimethylpentan-2-yl)azanium

[(2S)-3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]-(2,4,4-trimethylpentan-2-yl)azanium (PubChem CID 2265820) has the molecular formula C17H27BrF2NO2+ and a molecular weight of 395.31 g/mol. Its IUPAC name is [(2S)-3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]-(2,4,4-trimethylpentan-2-yl)azanium.

Molecular Properties

Compound Name[(2S)-3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]-(2,4,4-trimethylpentan-2-yl)azanium
PubChem CID2265820
Molecular FormulaC17H27BrF2NO2+
Molecular Weight395.31 g/mol
Exact Mass394.12
IUPAC Name[(2S)-3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]-(2,4,4-trimethylpentan-2-yl)azanium
SMILESCC(C)(C)CC(C)(C)[NH2+]C[C@H](O)COc1c(F)cc(Br)cc1F
InChIInChI=1S/C17H26BrF2NO2/c1-16(2,3)10-17(4,5)21-8-12(22)9-23-15-13(19)6-11(18)7-14(15)20/h6-7,12,21-22H,8-10H2,1-5H3/p+1/t12-/m0/s1
InChIKeyZZAZHFYLWKJNNT-LBPRGKRZSA-O
XLogP3.25
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(2S)-3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]-(2,4,4-trimethylpentan-2-yl)azanium with MolForge

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Related Compounds

[(2R)-3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 6939021
(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
1-(4-bromo-2,6-difluorophenoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol chloride
CID 21237785
tert-butyl-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]azanium
CID 786489
4-(3-ethoxy-2-hydroxypropoxy)-3,5-difluorobenzoic acid
CID 79892068
1-amino-3-(2-bromo-4,6-difluorophenoxy)propan-2-ol
CID 66793719
1-(2,3,5,6-tetrafluorophenoxy)butan-2-ol
CID 103289730
3-[2,6-difluoro-4-(hydroxymethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
CID 79887799
1-(4-bromo-2,6-difluorophenoxy)-3-(2-cyclobutylbenzimidazol-1-yl)propan-2-ol
CID 138961224
1-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]butan-2-ol
CID 112620164

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]-(2,4,4-trimethylpentan-2-yl)azanium?
The IUPAC name of [(2S)-3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]-(2,4,4-trimethylpentan-2-yl)azanium (CID 2265820) is [(2S)-3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]-(2,4,4-trimethylpentan-2-yl)azanium.
What is the SMILES notation for [(2S)-3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]-(2,4,4-trimethylpentan-2-yl)azanium?
The canonical SMILES for [(2S)-3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]-(2,4,4-trimethylpentan-2-yl)azanium is CC(C)(C)CC(C)(C)[NH2+]C[C@H](O)COc1c(F)cc(Br)cc1F.
What is the InChIKey of [(2S)-3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]-(2,4,4-trimethylpentan-2-yl)azanium?
The InChIKey is ZZAZHFYLWKJNNT-LBPRGKRZSA-O. The full InChI is InChI=1S/C17H26BrF2NO2/c1-16(2,3)10-17(4,5)21-8-12(22)9-23-15-13(19)6-11(18)7-14(15)20/h6-7,12,21-22H,8-10H2,1-5H3/p+1/t12-/m0/s1.
What are the key properties of [(2S)-3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]-(2,4,4-trimethylpentan-2-yl)azanium?
[(2S)-3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]-(2,4,4-trimethylpentan-2-yl)azanium has a molecular weight of 395.31 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]-(2,4,4-trimethylpentan-2-yl)azanium is sourced from PubChem (CID 2265820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).