(2S)-1-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]butan-2-ol

C13H19BrFNO2 — CID 119051254

IUPAC(2S)-1-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]butan-2-ol
SMILESCC[C@H](O)CN(CCO)Cc1cc(Br)ccc1F
InChIInChI=1S/C13H19BrFNO2/c1-2-12(18)9-16(5-6-17)8-10-7-11(14)3-4-13(10)15/h3-4,7,12,17-18H,2,5-6,8-9H2,1H3/t12-/m0/s1
InChIKeyWNGJHOYPTWMKGJ-LBPRGKRZSA-N
MW320.20 g/mol
LogP2.15
Rot. Bonds7

About (2S)-1-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]butan-2-ol

(2S)-1-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]butan-2-ol (PubChem CID 119051254) has the molecular formula C13H19BrFNO2 and a molecular weight of 320.20 g/mol. Its IUPAC name is (2S)-1-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]butan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]butan-2-ol
PubChem CID119051254
Molecular FormulaC13H19BrFNO2
Molecular Weight320.20 g/mol
Exact Mass319.06
IUPAC Name(2S)-1-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]butan-2-ol
SMILESCC[C@H](O)CN(CCO)Cc1cc(Br)ccc1F
InChIInChI=1S/C13H19BrFNO2/c1-2-12(18)9-16(5-6-17)8-10-7-11(14)3-4-13(10)15/h3-4,7,12,17-18H,2,5-6,8-9H2,1H3/t12-/m0/s1
InChIKeyWNGJHOYPTWMKGJ-LBPRGKRZSA-N
XLogP2.15
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.20
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]butan-2-ol?
The IUPAC name of (2S)-1-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]butan-2-ol (CID 119051254) is (2S)-1-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]butan-2-ol.
What is the SMILES notation for (2S)-1-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]butan-2-ol?
The canonical SMILES for (2S)-1-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]butan-2-ol is CC[C@H](O)CN(CCO)Cc1cc(Br)ccc1F.
What is the InChIKey of (2S)-1-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]butan-2-ol?
The InChIKey is WNGJHOYPTWMKGJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19BrFNO2/c1-2-12(18)9-16(5-6-17)8-10-7-11(14)3-4-13(10)15/h3-4,7,12,17-18H,2,5-6,8-9H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-1-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]butan-2-ol?
(2S)-1-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]butan-2-ol has a molecular weight of 320.20 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]butan-2-ol is sourced from PubChem (CID 119051254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).