2-[(2S)-2-(4-chloro-3-fluorophenyl)propoxy]acetaldehyde

C11H12ClFO2 — CID 130433857

IUPAC2-[(2S)-2-(4-chloro-3-fluorophenyl)propoxy]acetaldehyde
SMILESC[C@H](COCC=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C11H12ClFO2/c1-8(7-15-5-4-14)9-2-3-10(12)11(13)6-9/h2-4,6,8H,5,7H2,1H3/t8-/m1/s1
InChIKeyDOSIFXZTXVBNNK-MRVPVSSYSA-N
MW230.67 g/mol
LogP2.80
Rot. Bonds5

About 2-[(2S)-2-(4-chloro-3-fluorophenyl)propoxy]acetaldehyde

2-[(2S)-2-(4-chloro-3-fluorophenyl)propoxy]acetaldehyde (PubChem CID 130433857) has the molecular formula C11H12ClFO2 and a molecular weight of 230.67 g/mol. Its IUPAC name is 2-[(2S)-2-(4-chloro-3-fluorophenyl)propoxy]acetaldehyde.

Molecular Properties

Compound Name2-[(2S)-2-(4-chloro-3-fluorophenyl)propoxy]acetaldehyde
PubChem CID130433857
Molecular FormulaC11H12ClFO2
Molecular Weight230.67 g/mol
Exact Mass230.05
IUPAC Name2-[(2S)-2-(4-chloro-3-fluorophenyl)propoxy]acetaldehyde
SMILESC[C@H](COCC=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C11H12ClFO2/c1-8(7-15-5-4-14)9-2-3-10(12)11(13)6-9/h2-4,6,8H,5,7H2,1H3/t8-/m1/s1
InChIKeyDOSIFXZTXVBNNK-MRVPVSSYSA-N
XLogP2.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.67
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-3-fluorophenyl)-3-methylbutanal
CID 83835556
2-chloro-1-fluoro-4-(1-methoxypropan-2-yl)benzene
CID 130178989
1-(4-chloro-3-fluorophenyl)-N-methyl-1-(4-propan-2-yloxyphenyl)methanamine
CID 107993056
3-[2-(4-chloro-3-fluorophenyl)propyl]pyrrolidine
CID 83912664
1-(4-chloro-3-fluorophenyl)-N-ethoxyethanamine
CID 83069552
4-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-2-fluorobenzene
CID 107991642
N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]hydroxylamine
CID 130054500
N-[1-(4-chloro-3-fluorophenyl)ethyl]propan-2-amine
CID 59146352
ethyl 2-(4-chloro-3-fluorophenyl)-2-hydroxyacetate
CID 62215366
[1-(4-chloro-3-fluorophenyl)-2-oxoethyl] thiocyanate
CID 87604033
3-(3-chloro-4-hydroxyphenyl)butanal
CID 117288100
5-amino-3-(4-chloro-3-fluorophenyl)hexan-2-one
CID 143606857

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(4-chloro-3-fluorophenyl)propoxy]acetaldehyde?
The IUPAC name of 2-[(2S)-2-(4-chloro-3-fluorophenyl)propoxy]acetaldehyde (CID 130433857) is 2-[(2S)-2-(4-chloro-3-fluorophenyl)propoxy]acetaldehyde.
What is the SMILES notation for 2-[(2S)-2-(4-chloro-3-fluorophenyl)propoxy]acetaldehyde?
The canonical SMILES for 2-[(2S)-2-(4-chloro-3-fluorophenyl)propoxy]acetaldehyde is C[C@H](COCC=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[(2S)-2-(4-chloro-3-fluorophenyl)propoxy]acetaldehyde?
The InChIKey is DOSIFXZTXVBNNK-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H12ClFO2/c1-8(7-15-5-4-14)9-2-3-10(12)11(13)6-9/h2-4,6,8H,5,7H2,1H3/t8-/m1/s1.
What are the key properties of 2-[(2S)-2-(4-chloro-3-fluorophenyl)propoxy]acetaldehyde?
2-[(2S)-2-(4-chloro-3-fluorophenyl)propoxy]acetaldehyde has a molecular weight of 230.67 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(4-chloro-3-fluorophenyl)propoxy]acetaldehyde is sourced from PubChem (CID 130433857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).