(2S)-2-bromo-2-(3-fluoro-4-methoxyphenyl)acetaldehyde

C9H8BrFO2 — CID 135263435

IUPAC(2S)-2-bromo-2-(3-fluoro-4-methoxyphenyl)acetaldehyde
SMILESCOc1ccc([C@H](Br)C=O)cc1F
InChIInChI=1S/C9H8BrFO2/c1-13-9-3-2-6(4-8(9)11)7(10)5-12/h2-5,7H,1H3/t7-/m1/s1
InChIKeyJDMRZTVPHYCKFK-SSDOTTSWSA-N
MW247.06 g/mol
LogP2.47
Rot. Bonds3

About (2S)-2-bromo-2-(3-fluoro-4-methoxyphenyl)acetaldehyde

(2S)-2-bromo-2-(3-fluoro-4-methoxyphenyl)acetaldehyde (PubChem CID 135263435) has the molecular formula C9H8BrFO2 and a molecular weight of 247.06 g/mol. Its IUPAC name is (2S)-2-bromo-2-(3-fluoro-4-methoxyphenyl)acetaldehyde.

Molecular Properties

Compound Name(2S)-2-bromo-2-(3-fluoro-4-methoxyphenyl)acetaldehyde
PubChem CID135263435
Molecular FormulaC9H8BrFO2
Molecular Weight247.06 g/mol
Exact Mass245.97
IUPAC Name(2S)-2-bromo-2-(3-fluoro-4-methoxyphenyl)acetaldehyde
SMILESCOc1ccc([C@H](Br)C=O)cc1F
InChIInChI=1S/C9H8BrFO2/c1-13-9-3-2-6(4-8(9)11)7(10)5-12/h2-5,7H,1H3/t7-/m1/s1
InChIKeyJDMRZTVPHYCKFK-SSDOTTSWSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.06
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-2-(3-hydroxy-4-methoxyphenyl)acetaldehyde
CID 90358895
2-(3-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)acetaldehyde
CID 123461274
2-bromo-2-[3-fluoro-4-(3,4,5-trimethoxybenzoyl)phenyl]acetaldehyde
CID 87612992
4-[bromo-(4-methoxyphenyl)methyl]-2-fluoro-1-methoxybenzene
CID 61097600
4-(dichloromethyl)-2-fluoro-1-methoxybenzene
CID 150361147
4-(1-bromo-2-methylbutyl)-2-fluoro-1-methoxybenzene
CID 61098601
(1R)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7047663
(1S)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7016603
(2R)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 92983104
(1R)-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 97052813
1-(3-fluoro-4-methoxyphenyl)-N,N'-dimethylmethanediamine
CID 116954300
(1R)-2-bromo-1-(3-fluoro-4-methoxyphenyl)ethanol
CID 83000611

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-2-(3-fluoro-4-methoxyphenyl)acetaldehyde?
The IUPAC name of (2S)-2-bromo-2-(3-fluoro-4-methoxyphenyl)acetaldehyde (CID 135263435) is (2S)-2-bromo-2-(3-fluoro-4-methoxyphenyl)acetaldehyde.
What is the SMILES notation for (2S)-2-bromo-2-(3-fluoro-4-methoxyphenyl)acetaldehyde?
The canonical SMILES for (2S)-2-bromo-2-(3-fluoro-4-methoxyphenyl)acetaldehyde is COc1ccc([C@H](Br)C=O)cc1F.
What is the InChIKey of (2S)-2-bromo-2-(3-fluoro-4-methoxyphenyl)acetaldehyde?
The InChIKey is JDMRZTVPHYCKFK-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H8BrFO2/c1-13-9-3-2-6(4-8(9)11)7(10)5-12/h2-5,7H,1H3/t7-/m1/s1.
What are the key properties of (2S)-2-bromo-2-(3-fluoro-4-methoxyphenyl)acetaldehyde?
(2S)-2-bromo-2-(3-fluoro-4-methoxyphenyl)acetaldehyde has a molecular weight of 247.06 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-2-(3-fluoro-4-methoxyphenyl)acetaldehyde is sourced from PubChem (CID 135263435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).