2-amino-1-(3-fluorophenyl)-4-hydroxyoctan-3-one

C14H20FNO2 — CID 54400503

IUPAC2-amino-1-(3-fluorophenyl)-4-hydroxyoctan-3-one
SMILESCCCCC(O)C(=O)C(N)Cc1cccc(F)c1
InChIInChI=1S/C14H20FNO2/c1-2-3-7-13(17)14(18)12(16)9-10-5-4-6-11(15)8-10/h4-6,8,12-13,17H,2-3,7,9,16H2,1H3
InChIKeyVNCCHPSZVIIKRS-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.82
Rot. Bonds7

About 2-amino-1-(3-fluorophenyl)-4-hydroxyoctan-3-one

2-amino-1-(3-fluorophenyl)-4-hydroxyoctan-3-one (PubChem CID 54400503) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-amino-1-(3-fluorophenyl)-4-hydroxyoctan-3-one.

Molecular Properties

Compound Name2-amino-1-(3-fluorophenyl)-4-hydroxyoctan-3-one
PubChem CID54400503
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name2-amino-1-(3-fluorophenyl)-4-hydroxyoctan-3-one
SMILESCCCCC(O)C(=O)C(N)Cc1cccc(F)c1
InChIInChI=1S/C14H20FNO2/c1-2-3-7-13(17)14(18)12(16)9-10-5-4-6-11(15)8-10/h4-6,8,12-13,17H,2-3,7,9,16H2,1H3
InChIKeyVNCCHPSZVIIKRS-UHFFFAOYSA-N
XLogP1.82
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-fluorophenyl)-4-hydroxyoctan-3-one?
The IUPAC name of 2-amino-1-(3-fluorophenyl)-4-hydroxyoctan-3-one (CID 54400503) is 2-amino-1-(3-fluorophenyl)-4-hydroxyoctan-3-one.
What is the SMILES notation for 2-amino-1-(3-fluorophenyl)-4-hydroxyoctan-3-one?
The canonical SMILES for 2-amino-1-(3-fluorophenyl)-4-hydroxyoctan-3-one is CCCCC(O)C(=O)C(N)Cc1cccc(F)c1.
What is the InChIKey of 2-amino-1-(3-fluorophenyl)-4-hydroxyoctan-3-one?
The InChIKey is VNCCHPSZVIIKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-2-3-7-13(17)14(18)12(16)9-10-5-4-6-11(15)8-10/h4-6,8,12-13,17H,2-3,7,9,16H2,1H3.
What are the key properties of 2-amino-1-(3-fluorophenyl)-4-hydroxyoctan-3-one?
2-amino-1-(3-fluorophenyl)-4-hydroxyoctan-3-one has a molecular weight of 253.32 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-fluorophenyl)-4-hydroxyoctan-3-one is sourced from PubChem (CID 54400503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).