(2S)-2-amino-5-(3,5-difluorophenyl)-4-oxopentanal

C11H11F2NO2 — CID 174436705

IUPAC(2S)-2-amino-5-(3,5-difluorophenyl)-4-oxopentanal
SMILESN[C@H](C=O)CC(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C11H11F2NO2/c12-8-1-7(2-9(13)4-8)3-11(16)5-10(14)6-15/h1-2,4,6,10H,3,5,14H2/t10-/m0/s1
InChIKeyBYAILNHZFVZENQ-JTQLQIEISA-N
MW227.21 g/mol
LogP0.99
Rot. Bonds5

About (2S)-2-amino-5-(3,5-difluorophenyl)-4-oxopentanal

(2S)-2-amino-5-(3,5-difluorophenyl)-4-oxopentanal (PubChem CID 174436705) has the molecular formula C11H11F2NO2 and a molecular weight of 227.21 g/mol. Its IUPAC name is (2S)-2-amino-5-(3,5-difluorophenyl)-4-oxopentanal.

Molecular Properties

Compound Name(2S)-2-amino-5-(3,5-difluorophenyl)-4-oxopentanal
PubChem CID174436705
Molecular FormulaC11H11F2NO2
Molecular Weight227.21 g/mol
Exact Mass227.08
IUPAC Name(2S)-2-amino-5-(3,5-difluorophenyl)-4-oxopentanal
SMILESN[C@H](C=O)CC(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C11H11F2NO2/c12-8-1-7(2-9(13)4-8)3-11(16)5-10(14)6-15/h1-2,4,6,10H,3,5,14H2/t10-/m0/s1
InChIKeyBYAILNHZFVZENQ-JTQLQIEISA-N
XLogP0.99
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-(3,5-difluorophenyl)propan-2-one
CID 53403276
1-(3,5-difluorophenyl)butan-2-one
CID 61496651
1-(4-aminophenyl)-3-(3,5-difluorophenyl)propan-2-one
CID 105411862
1-(2-aminoethoxy)-3-(3,5-difluorophenyl)propan-2-one
CID 105412017
4-amino-1-(3-bromo-5-fluorophenyl)heptan-2-one
CID 116607811
1-(3,5-difluorophenyl)-3-phenylpropan-2-one
CID 61496724
1-(1-aminocyclobutyl)-3-(3,5-difluorophenyl)propan-2-one
CID 105412018
1-(3,5-difluorophenyl)-3-ethoxypropan-2-one
CID 79566603
1-(3,5-difluorophenyl)-5-methylhexan-2-one
CID 62619889
1-(3,5-difluorophenyl)-3-(4-iodophenyl)propan-2-one
CID 65476457
1-(3,5-difluorophenyl)-5-methylhex-5-en-2-one
CID 114473505
1-cyclopentylsulfanyl-3-(3,5-difluorophenyl)propan-2-one
CID 105405282

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(3,5-difluorophenyl)-4-oxopentanal?
The IUPAC name of (2S)-2-amino-5-(3,5-difluorophenyl)-4-oxopentanal (CID 174436705) is (2S)-2-amino-5-(3,5-difluorophenyl)-4-oxopentanal.
What is the SMILES notation for (2S)-2-amino-5-(3,5-difluorophenyl)-4-oxopentanal?
The canonical SMILES for (2S)-2-amino-5-(3,5-difluorophenyl)-4-oxopentanal is N[C@H](C=O)CC(=O)Cc1cc(F)cc(F)c1.
What is the InChIKey of (2S)-2-amino-5-(3,5-difluorophenyl)-4-oxopentanal?
The InChIKey is BYAILNHZFVZENQ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H11F2NO2/c12-8-1-7(2-9(13)4-8)3-11(16)5-10(14)6-15/h1-2,4,6,10H,3,5,14H2/t10-/m0/s1.
What are the key properties of (2S)-2-amino-5-(3,5-difluorophenyl)-4-oxopentanal?
(2S)-2-amino-5-(3,5-difluorophenyl)-4-oxopentanal has a molecular weight of 227.21 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(3,5-difluorophenyl)-4-oxopentanal is sourced from PubChem (CID 174436705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).