(3R)-1-(2-amino-5-ethyl-3-fluorophenyl)penta-1,4-diyn-3-ol

C13H12FNO — CID 155032092

IUPAC(3R)-1-(2-amino-5-ethyl-3-fluorophenyl)penta-1,4-diyn-3-ol
SMILESC#C[C@@H](O)C#Cc1cc(CC)cc(F)c1N
InChIInChI=1S/C13H12FNO/c1-3-9-7-10(5-6-11(16)4-2)13(15)12(14)8-9/h2,7-8,11,16H,3,15H2,1H3/t11-/m1/s1
InChIKeyRLIUXZDUHCLSOT-LLVKDONJSA-N
MW217.24 g/mol
LogP1.32
Rot. Bonds1

About (3R)-1-(2-amino-5-ethyl-3-fluorophenyl)penta-1,4-diyn-3-ol

(3R)-1-(2-amino-5-ethyl-3-fluorophenyl)penta-1,4-diyn-3-ol (PubChem CID 155032092) has the molecular formula C13H12FNO and a molecular weight of 217.24 g/mol. Its IUPAC name is (3R)-1-(2-amino-5-ethyl-3-fluorophenyl)penta-1,4-diyn-3-ol.

Molecular Properties

Compound Name(3R)-1-(2-amino-5-ethyl-3-fluorophenyl)penta-1,4-diyn-3-ol
PubChem CID155032092
Molecular FormulaC13H12FNO
Molecular Weight217.24 g/mol
Exact Mass217.09
IUPAC Name(3R)-1-(2-amino-5-ethyl-3-fluorophenyl)penta-1,4-diyn-3-ol
SMILESC#C[C@@H](O)C#Cc1cc(CC)cc(F)c1N
InChIInChI=1S/C13H12FNO/c1-3-9-7-10(5-6-11(16)4-2)13(15)12(14)8-9/h2,7-8,11,16H,3,15H2,1H3/t11-/m1/s1
InChIKeyRLIUXZDUHCLSOT-LLVKDONJSA-N
XLogP1.32
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-amino-5-ethyl-3-fluorophenyl)penta-1,4-diyn-3-ol?
The IUPAC name of (3R)-1-(2-amino-5-ethyl-3-fluorophenyl)penta-1,4-diyn-3-ol (CID 155032092) is (3R)-1-(2-amino-5-ethyl-3-fluorophenyl)penta-1,4-diyn-3-ol.
What is the SMILES notation for (3R)-1-(2-amino-5-ethyl-3-fluorophenyl)penta-1,4-diyn-3-ol?
The canonical SMILES for (3R)-1-(2-amino-5-ethyl-3-fluorophenyl)penta-1,4-diyn-3-ol is C#C[C@@H](O)C#Cc1cc(CC)cc(F)c1N.
What is the InChIKey of (3R)-1-(2-amino-5-ethyl-3-fluorophenyl)penta-1,4-diyn-3-ol?
The InChIKey is RLIUXZDUHCLSOT-LLVKDONJSA-N. The full InChI is InChI=1S/C13H12FNO/c1-3-9-7-10(5-6-11(16)4-2)13(15)12(14)8-9/h2,7-8,11,16H,3,15H2,1H3/t11-/m1/s1.
What are the key properties of (3R)-1-(2-amino-5-ethyl-3-fluorophenyl)penta-1,4-diyn-3-ol?
(3R)-1-(2-amino-5-ethyl-3-fluorophenyl)penta-1,4-diyn-3-ol has a molecular weight of 217.24 g/mol, XLogP of 1.32, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2-amino-5-ethyl-3-fluorophenyl)penta-1,4-diyn-3-ol is sourced from PubChem (CID 155032092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).