2-[(1S)-1-amino-2-fluoro-1-hydroxyethyl]benzaldehyde

C9H10FNO2 — CID 131172309

IUPAC2-[(1S)-1-amino-2-fluoro-1-hydroxyethyl]benzaldehyde
SMILESN[C@@](O)(CF)c1ccccc1C=O
InChIInChI=1S/C9H10FNO2/c10-6-9(11,13)8-4-2-1-3-7(8)5-12/h1-5,13H,6,11H2/t9-/m1/s1
InChIKeyRAGWDUWZEAWBCV-SECBINFHSA-N
MW183.18 g/mol
LogP0.57
Rot. Bonds3

About 2-[(1S)-1-amino-2-fluoro-1-hydroxyethyl]benzaldehyde

2-[(1S)-1-amino-2-fluoro-1-hydroxyethyl]benzaldehyde (PubChem CID 131172309) has the molecular formula C9H10FNO2 and a molecular weight of 183.18 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2-fluoro-1-hydroxyethyl]benzaldehyde.

Molecular Properties

Compound Name2-[(1S)-1-amino-2-fluoro-1-hydroxyethyl]benzaldehyde
PubChem CID131172309
Molecular FormulaC9H10FNO2
Molecular Weight183.18 g/mol
Exact Mass183.07
IUPAC Name2-[(1S)-1-amino-2-fluoro-1-hydroxyethyl]benzaldehyde
SMILESN[C@@](O)(CF)c1ccccc1C=O
InChIInChI=1S/C9H10FNO2/c10-6-9(11,13)8-4-2-1-3-7(8)5-12/h1-5,13H,6,11H2/t9-/m1/s1
InChIKeyRAGWDUWZEAWBCV-SECBINFHSA-N
XLogP0.57
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.18
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1S)-1-amino-2-fluoro-1-hydroxyethyl]benzaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

2-[(1R)-1,2-diamino-1-hydroxyethyl]benzaldehyde
CID 131098097
2-[(1R,2R)-1-amino-1,2-dihydroxypropyl]benzaldehyde
CID 130957357
2-[(1S,2S)-1-amino-1,2-dihydroxypropyl]benzaldehyde;hydrochloride
CID 171261429
2-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]benzaldehyde
CID 171267117
3-(2-formylphenyl)-2,3,3-trihydroxypropanamide
CID 171869377
2-[hydroxy-bis(4-methylphenyl)methyl]benzaldehyde
CID 88982284
2-[(1S,2S)-1-amino-2-hydroxy-1-methoxy-3-methylbutyl]benzaldehyde
CID 171264420
(2R)-2-amino-2-(2-formylphenyl)-2-methoxyacetonitrile
CID 131174641
2-[[2-(trifluoromethyl)phenyl]methyl]benzaldehyde
CID 54199632
2-amino-3-(trifluoromethyl)benzaldehyde
CID 86701174
[4-(aminomethyl)phenyl]methanamine;2-hydroxy-3-(trifluoromethyl)benzaldehyde
CID 175602654
CID 158421076
CID 158421076

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2-fluoro-1-hydroxyethyl]benzaldehyde?
The IUPAC name of 2-[(1S)-1-amino-2-fluoro-1-hydroxyethyl]benzaldehyde (CID 131172309) is 2-[(1S)-1-amino-2-fluoro-1-hydroxyethyl]benzaldehyde.
What is the SMILES notation for 2-[(1S)-1-amino-2-fluoro-1-hydroxyethyl]benzaldehyde?
The canonical SMILES for 2-[(1S)-1-amino-2-fluoro-1-hydroxyethyl]benzaldehyde is N[C@@](O)(CF)c1ccccc1C=O.
What is the InChIKey of 2-[(1S)-1-amino-2-fluoro-1-hydroxyethyl]benzaldehyde?
The InChIKey is RAGWDUWZEAWBCV-SECBINFHSA-N. The full InChI is InChI=1S/C9H10FNO2/c10-6-9(11,13)8-4-2-1-3-7(8)5-12/h1-5,13H,6,11H2/t9-/m1/s1.
What are the key properties of 2-[(1S)-1-amino-2-fluoro-1-hydroxyethyl]benzaldehyde?
2-[(1S)-1-amino-2-fluoro-1-hydroxyethyl]benzaldehyde has a molecular weight of 183.18 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2-fluoro-1-hydroxyethyl]benzaldehyde is sourced from PubChem (CID 131172309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).