4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzaldehyde

C11H14FNO2 — CID 90088036

IUPAC4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzaldehyde
SMILESCO[C@H](c1ccc(C=O)cc1)[C@H](N)CF
InChIInChI=1S/C11H14FNO2/c1-15-11(10(13)6-12)9-4-2-8(7-14)3-5-9/h2-5,7,10-11H,6,13H2,1H3/t10-,11-/m1/s1
InChIKeyJNNXZFAVJYYAKU-GHMZBOCLSA-N
MW211.24 g/mol
LogP1.48
Rot. Bonds5

About 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzaldehyde

4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzaldehyde (PubChem CID 90088036) has the molecular formula C11H14FNO2 and a molecular weight of 211.24 g/mol. Its IUPAC name is 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzaldehyde.

Molecular Properties

Compound Name4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzaldehyde
PubChem CID90088036
Molecular FormulaC11H14FNO2
Molecular Weight211.24 g/mol
Exact Mass211.10
IUPAC Name4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzaldehyde
SMILESCO[C@H](c1ccc(C=O)cc1)[C@H](N)CF
InChIInChI=1S/C11H14FNO2/c1-15-11(10(13)6-12)9-4-2-8(7-14)3-5-9/h2-5,7,10-11H,6,13H2,1H3/t10-,11-/m1/s1
InChIKeyJNNXZFAVJYYAKU-GHMZBOCLSA-N
XLogP1.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzaldehyde?
The IUPAC name of 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzaldehyde (CID 90088036) is 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzaldehyde.
What is the SMILES notation for 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzaldehyde?
The canonical SMILES for 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzaldehyde is CO[C@H](c1ccc(C=O)cc1)[C@H](N)CF.
What is the InChIKey of 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzaldehyde?
The InChIKey is JNNXZFAVJYYAKU-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H14FNO2/c1-15-11(10(13)6-12)9-4-2-8(7-14)3-5-9/h2-5,7,10-11H,6,13H2,1H3/t10-,11-/m1/s1.
What are the key properties of 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzaldehyde?
4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzaldehyde has a molecular weight of 211.24 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzaldehyde is sourced from PubChem (CID 90088036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).