(2S)-1-amino-2-(5-bromo-2-fluorophenyl)propan-2-ol

C9H11BrFNO — CID 66666122

IUPAC(2S)-1-amino-2-(5-bromo-2-fluorophenyl)propan-2-ol
SMILESC[C@@](O)(CN)c1cc(Br)ccc1F
InChIInChI=1S/C9H11BrFNO/c1-9(13,5-12)7-4-6(10)2-3-8(7)11/h2-4,13H,5,12H2,1H3/t9-/m1/s1
InChIKeyXUZZOZZAAKMHCS-SECBINFHSA-N
MW248.09 g/mol
LogP1.75
Rot. Bonds2

About (2S)-1-amino-2-(5-bromo-2-fluorophenyl)propan-2-ol

(2S)-1-amino-2-(5-bromo-2-fluorophenyl)propan-2-ol (PubChem CID 66666122) has the molecular formula C9H11BrFNO and a molecular weight of 248.09 g/mol. Its IUPAC name is (2S)-1-amino-2-(5-bromo-2-fluorophenyl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-amino-2-(5-bromo-2-fluorophenyl)propan-2-ol
PubChem CID66666122
Molecular FormulaC9H11BrFNO
Molecular Weight248.09 g/mol
Exact Mass247.00
IUPAC Name(2S)-1-amino-2-(5-bromo-2-fluorophenyl)propan-2-ol
SMILESC[C@@](O)(CN)c1cc(Br)ccc1F
InChIInChI=1S/C9H11BrFNO/c1-9(13,5-12)7-4-6(10)2-3-8(7)11/h2-4,13H,5,12H2,1H3/t9-/m1/s1
InChIKeyXUZZOZZAAKMHCS-SECBINFHSA-N
XLogP1.75
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.09
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-amino-2-(5-bromo-2-fluorophenyl)propan-2-ol?
The IUPAC name of (2S)-1-amino-2-(5-bromo-2-fluorophenyl)propan-2-ol (CID 66666122) is (2S)-1-amino-2-(5-bromo-2-fluorophenyl)propan-2-ol.
What is the SMILES notation for (2S)-1-amino-2-(5-bromo-2-fluorophenyl)propan-2-ol?
The canonical SMILES for (2S)-1-amino-2-(5-bromo-2-fluorophenyl)propan-2-ol is C[C@@](O)(CN)c1cc(Br)ccc1F.
What is the InChIKey of (2S)-1-amino-2-(5-bromo-2-fluorophenyl)propan-2-ol?
The InChIKey is XUZZOZZAAKMHCS-SECBINFHSA-N. The full InChI is InChI=1S/C9H11BrFNO/c1-9(13,5-12)7-4-6(10)2-3-8(7)11/h2-4,13H,5,12H2,1H3/t9-/m1/s1.
What are the key properties of (2S)-1-amino-2-(5-bromo-2-fluorophenyl)propan-2-ol?
(2S)-1-amino-2-(5-bromo-2-fluorophenyl)propan-2-ol has a molecular weight of 248.09 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-amino-2-(5-bromo-2-fluorophenyl)propan-2-ol is sourced from PubChem (CID 66666122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).