5-fluoro-1-methyl-1H-indole-3-carbaldehyde

• ChemBase ID: 16081
• Molecular Formular: C10H8FNO
• Molecular Mass: 177.1750232
• Monoisotopic Mass: 177.0589921
• SMILES: c1(c2c(n(c1)C)ccc(c2)F)C=O
• Canonical SMILES: O=Cc1cn(c2c1cc(F)cc2)C
• InChI: InChI=1S/C10H8FNO/c1-12-5-7(6-13)9-4-8(11)2-3-10(9)12/h2-6H,1H3
• InChIKey: ZBZJEWSFESAGMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1-methyl-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 5-fluoro-1-methylindole-3-carbaldehyde
• Synonyms: 5-Fluoro-1-methyl-1H-indole-3-carbaldehyde; 5-Fluoro-1-methyl-1H-indole-3-carbaldehyde

Database IDs

• CAS Number: 441715-30-6
• MDL Number: MFCD04114010
• PubChem SID: 160979388
• PubChem CID: 1382009

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1508882
• LogD (pH = 7.4): 2.1508882
• Log P: 2.1508882
• Molar Refractivity: 48.8416 cm^3
• Polarizability: 18.839233 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C10H8FNO

DETAILS

Sigma Aldrich - CBR00349

Other Notes
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Legal Information
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