(2S)-1-amino-2-(4-bromo-3-fluorophenyl)-3-(propan-2-ylamino)propan-1-ol

C12H18BrFN2O — CID 146999984

IUPAC(2S)-1-amino-2-(4-bromo-3-fluorophenyl)-3-(propan-2-ylamino)propan-1-ol
SMILESCC(C)NC[C@H](c1ccc(Br)c(F)c1)C(N)O
InChIInChI=1S/C12H18BrFN2O/c1-7(2)16-6-9(12(15)17)8-3-4-10(13)11(14)5-8/h3-5,7,9,12,16-17H,6,15H2,1-2H3/t9-,12?/m1/s1
InChIKeyARVPYYYYOAOJRR-PKEIRNPWSA-N
MW305.19 g/mol
LogP1.95
Rot. Bonds5

About (2S)-1-amino-2-(4-bromo-3-fluorophenyl)-3-(propan-2-ylamino)propan-1-ol

(2S)-1-amino-2-(4-bromo-3-fluorophenyl)-3-(propan-2-ylamino)propan-1-ol (PubChem CID 146999984) has the molecular formula C12H18BrFN2O and a molecular weight of 305.19 g/mol. Its IUPAC name is (2S)-1-amino-2-(4-bromo-3-fluorophenyl)-3-(propan-2-ylamino)propan-1-ol.

Molecular Properties

Compound Name(2S)-1-amino-2-(4-bromo-3-fluorophenyl)-3-(propan-2-ylamino)propan-1-ol
PubChem CID146999984
Molecular FormulaC12H18BrFN2O
Molecular Weight305.19 g/mol
Exact Mass304.06
IUPAC Name(2S)-1-amino-2-(4-bromo-3-fluorophenyl)-3-(propan-2-ylamino)propan-1-ol
SMILESCC(C)NC[C@H](c1ccc(Br)c(F)c1)C(N)O
InChIInChI=1S/C12H18BrFN2O/c1-7(2)16-6-9(12(15)17)8-3-4-10(13)11(14)5-8/h3-5,7,9,12,16-17H,6,15H2,1-2H3/t9-,12?/m1/s1
InChIKeyARVPYYYYOAOJRR-PKEIRNPWSA-N
XLogP1.95
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-amino-2-(4-bromo-3-fluorophenyl)-3-(propan-2-ylamino)propan-1-ol?
The IUPAC name of (2S)-1-amino-2-(4-bromo-3-fluorophenyl)-3-(propan-2-ylamino)propan-1-ol (CID 146999984) is (2S)-1-amino-2-(4-bromo-3-fluorophenyl)-3-(propan-2-ylamino)propan-1-ol.
What is the SMILES notation for (2S)-1-amino-2-(4-bromo-3-fluorophenyl)-3-(propan-2-ylamino)propan-1-ol?
The canonical SMILES for (2S)-1-amino-2-(4-bromo-3-fluorophenyl)-3-(propan-2-ylamino)propan-1-ol is CC(C)NC[C@H](c1ccc(Br)c(F)c1)C(N)O.
What is the InChIKey of (2S)-1-amino-2-(4-bromo-3-fluorophenyl)-3-(propan-2-ylamino)propan-1-ol?
The InChIKey is ARVPYYYYOAOJRR-PKEIRNPWSA-N. The full InChI is InChI=1S/C12H18BrFN2O/c1-7(2)16-6-9(12(15)17)8-3-4-10(13)11(14)5-8/h3-5,7,9,12,16-17H,6,15H2,1-2H3/t9-,12?/m1/s1.
What are the key properties of (2S)-1-amino-2-(4-bromo-3-fluorophenyl)-3-(propan-2-ylamino)propan-1-ol?
(2S)-1-amino-2-(4-bromo-3-fluorophenyl)-3-(propan-2-ylamino)propan-1-ol has a molecular weight of 305.19 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-amino-2-(4-bromo-3-fluorophenyl)-3-(propan-2-ylamino)propan-1-ol is sourced from PubChem (CID 146999984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).