(1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol;hydrochloride

C12H17BrClF2NO — CID 171268162

IUPAC(1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol;hydrochloride
SMILESCCCC[C@@H](O)[C@@H](N)c1c(F)ccc(Br)c1F.Cl
InChIInChI=1S/C12H16BrF2NO.ClH/c1-2-3-4-9(17)12(16)10-8(14)6-5-7(13)11(10)15;/h5-6,9,12,17H,2-4,16H2,1H3;1H/t9-,12-;/m1./s1
InChIKeyAPQVBONZVROYBJ-WYUVZMMLSA-N
MW344.63 g/mol
LogP3.70
Rot. Bonds5

About (1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol;hydrochloride

(1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol;hydrochloride (PubChem CID 171268162) has the molecular formula C12H17BrClF2NO and a molecular weight of 344.63 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol;hydrochloride
PubChem CID171268162
Molecular FormulaC12H17BrClF2NO
Molecular Weight344.63 g/mol
Exact Mass343.02
IUPAC Name(1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol;hydrochloride
SMILESCCCC[C@@H](O)[C@@H](N)c1c(F)ccc(Br)c1F.Cl
InChIInChI=1S/C12H16BrF2NO.ClH/c1-2-3-4-9(17)12(16)10-8(14)6-5-7(13)11(10)15;/h5-6,9,12,17H,2-4,16H2,1H3;1H/t9-,12-;/m1./s1
InChIKeyAPQVBONZVROYBJ-WYUVZMMLSA-N
XLogP3.70
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.63
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(1R,2S)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol
CID 171262488
(1R,2S)-1-amino-1-(3-chloro-2,6-difluorophenyl)hexan-2-ol;hydrochloride
CID 171263824
1-(3-bromo-2,6-difluorophenyl)pentan-1-amine
CID 103947002
1-(3-bromo-2,6-difluorophenyl)decan-1-ol
CID 106945067
(1S)-1-amino-1-(3-bromo-2,6-difluorophenyl)propan-2-ol
CID 130612106
(1R,2S)-1-amino-1-(4-chloro-2,6-difluorophenyl)hexan-2-ol;hydrochloride
CID 171264386
(1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171268166
(1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-2-ol;hydrochloride
CID 171268152
(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-difluoroethanamine;hydrochloride
CID 171248107
(1S,2R)-1-amino-1-(2-bromo-5-chlorophenyl)hexan-2-ol
CID 171267713
(1R,2S)-1-amino-1-(2-bromo-5-chlorophenyl)hexan-2-ol
CID 171262039
1-(3-bromo-2,6-difluorophenyl)-2-ethoxypropan-1-amine
CID 106942519

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol;hydrochloride (CID 171268162) is (1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol;hydrochloride is CCCC[C@@H](O)[C@@H](N)c1c(F)ccc(Br)c1F.Cl.
What is the InChIKey of (1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol;hydrochloride?
The InChIKey is APQVBONZVROYBJ-WYUVZMMLSA-N. The full InChI is InChI=1S/C12H16BrF2NO.ClH/c1-2-3-4-9(17)12(16)10-8(14)6-5-7(13)11(10)15;/h5-6,9,12,17H,2-4,16H2,1H3;1H/t9-,12-;/m1./s1.
What are the key properties of (1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol;hydrochloride has a molecular weight of 344.63 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol;hydrochloride is sourced from PubChem (CID 171268162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).