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

C15H15BrClF2NO — CID 171268166

IUPAC(1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-phenylpropan-2-ol;hydrochloride
SMILESCl.N[C@@H](c1c(F)ccc(Br)c1F)[C@H](O)Cc1ccccc1
InChIInChI=1S/C15H14BrF2NO.ClH/c16-10-6-7-11(17)13(14(10)18)15(19)12(20)8-9-4-2-1-3-5-9;/h1-7,12,15,20H,8,19H2;1H/t12-,15-;/m1./s1
InChIKeyWXZOKIVJQIEODM-XRZFDKQNSA-N
MW378.64 g/mol
LogP3.75
Rot. Bonds4

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

(1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-phenylpropan-2-ol;hydrochloride (PubChem CID 171268166) has the molecular formula C15H15BrClF2NO and a molecular weight of 378.64 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-phenylpropan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-phenylpropan-2-ol;hydrochloride
PubChem CID171268166
Molecular FormulaC15H15BrClF2NO
Molecular Weight378.64 g/mol
Exact Mass377.00
IUPAC Name(1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-phenylpropan-2-ol;hydrochloride
SMILESCl.N[C@@H](c1c(F)ccc(Br)c1F)[C@H](O)Cc1ccccc1
InChIInChI=1S/C15H14BrF2NO.ClH/c16-10-6-7-11(17)13(14(10)18)15(19)12(20)8-9-4-2-1-3-5-9;/h1-7,12,15,20H,8,19H2;1H/t12-,15-;/m1./s1
InChIKeyWXZOKIVJQIEODM-XRZFDKQNSA-N
XLogP3.75
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.64
LogP ≤ 53.75
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-3-phenyl-1-(2,3,5,6-tetrafluorophenyl)propan-2-ol;hydrochloride
CID 171264227
(1S,2R)-1-amino-3-phenyl-1-(2,3,5,6-tetrafluorophenyl)propan-2-ol
CID 171269901
(1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol;hydrochloride
CID 171268162
(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-difluoroethanamine;hydrochloride
CID 171248107
(1R,2S)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol
CID 171262488
(1R,2S)-1-amino-1-(2-bromo-5-fluorophenyl)-3-phenylpropan-2-ol
CID 171261843
(1S,2R)-1-amino-1-(3,6-dichloro-2-fluorophenyl)-3-phenylpropan-2-ol
CID 171271557
(1S)-1-amino-1-(3-bromo-2,6-difluorophenyl)propan-2-ol
CID 130612106
(1R,2S)-1-amino-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol
CID 171263389
(1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-2-ol;hydrochloride
CID 171268152
(1R,2S)-1-amino-1-(3,5-difluorophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171262339
1-(3-bromo-2,6-difluorophenyl)-3-phenylpropan-2-ol
CID 106265334

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-phenylpropan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-phenylpropan-2-ol;hydrochloride (CID 171268166) is (1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-phenylpropan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-phenylpropan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-phenylpropan-2-ol;hydrochloride is Cl.N[C@@H](c1c(F)ccc(Br)c1F)[C@H](O)Cc1ccccc1.
What is the InChIKey of (1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-phenylpropan-2-ol;hydrochloride?
The InChIKey is WXZOKIVJQIEODM-XRZFDKQNSA-N. The full InChI is InChI=1S/C15H14BrF2NO.ClH/c16-10-6-7-11(17)13(14(10)18)15(19)12(20)8-9-4-2-1-3-5-9;/h1-7,12,15,20H,8,19H2;1H/t12-,15-;/m1./s1.
What are the key properties of (1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-phenylpropan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-phenylpropan-2-ol;hydrochloride has a molecular weight of 378.64 g/mol, XLogP of 3.75, 4 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)-3-phenylpropan-2-ol;hydrochloride is sourced from PubChem (CID 171268166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).