4-chloro-4-(3-ethoxy-4-fluorophenyl)butanal

C12H14ClFO2 — CID 87485174

IUPAC4-chloro-4-(3-ethoxy-4-fluorophenyl)butanal
SMILESCCOc1cc(C(Cl)CCC=O)ccc1F
InChIInChI=1S/C12H14ClFO2/c1-2-16-12-8-9(5-6-11(12)14)10(13)4-3-7-15/h5-8,10H,2-4H2,1H3
InChIKeyKXJJKTDBFQRRAN-UHFFFAOYSA-N
MW244.69 g/mol
LogP3.48
Rot. Bonds6

About 4-chloro-4-(3-ethoxy-4-fluorophenyl)butanal

4-chloro-4-(3-ethoxy-4-fluorophenyl)butanal (PubChem CID 87485174) has the molecular formula C12H14ClFO2 and a molecular weight of 244.69 g/mol. Its IUPAC name is 4-chloro-4-(3-ethoxy-4-fluorophenyl)butanal.

Molecular Properties

Compound Name4-chloro-4-(3-ethoxy-4-fluorophenyl)butanal
PubChem CID87485174
Molecular FormulaC12H14ClFO2
Molecular Weight244.69 g/mol
Exact Mass244.07
IUPAC Name4-chloro-4-(3-ethoxy-4-fluorophenyl)butanal
SMILESCCOc1cc(C(Cl)CCC=O)ccc1F
InChIInChI=1S/C12H14ClFO2/c1-2-16-12-8-9(5-6-11(12)14)10(13)4-3-7-15/h5-8,10H,2-4H2,1H3
InChIKeyKXJJKTDBFQRRAN-UHFFFAOYSA-N
XLogP3.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.69
LogP ≤ 53.48
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

(1R)-1-(3-ethoxy-4-fluorophenyl)ethanol
CID 97294338
ethane;2-ethoxy-1-fluoro-4-nonan-5-ylbenzene
CID 143471834
ethyl 4-chloro-4-(3-fluoro-4-methoxyphenyl)butanoate
CID 82366944
4-(1-chloro-3,3,3-trifluoropropyl)-1,2-diethoxybenzene
CID 61084159
2-bromo-4-(1-chlorobutyl)-1-ethoxybenzene
CID 104661505
4-(1-chloro-3-methylbutyl)-1,2-diethoxybenzene
CID 63433848
4-bromo-2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1-ethoxybenzene
CID 81289227
3-(2,5-difluorophenoxy)propanal
CID 63269959
1,4-diethoxy-2,5-difluorobenzene
CID 58718970
ethyl 2-chloro-2-(4-ethoxy-3-fluorophenyl)acetate
CID 116863125
ethyl 2-(2-fluoro-5-propan-2-ylphenoxy)acetate
CID 137495372
3-(4-ethoxy-2-fluorophenyl)propanal
CID 117286118

Frequently Asked Questions

What is the IUPAC name of 4-chloro-4-(3-ethoxy-4-fluorophenyl)butanal?
The IUPAC name of 4-chloro-4-(3-ethoxy-4-fluorophenyl)butanal (CID 87485174) is 4-chloro-4-(3-ethoxy-4-fluorophenyl)butanal.
What is the SMILES notation for 4-chloro-4-(3-ethoxy-4-fluorophenyl)butanal?
The canonical SMILES for 4-chloro-4-(3-ethoxy-4-fluorophenyl)butanal is CCOc1cc(C(Cl)CCC=O)ccc1F.
What is the InChIKey of 4-chloro-4-(3-ethoxy-4-fluorophenyl)butanal?
The InChIKey is KXJJKTDBFQRRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO2/c1-2-16-12-8-9(5-6-11(12)14)10(13)4-3-7-15/h5-8,10H,2-4H2,1H3.
What are the key properties of 4-chloro-4-(3-ethoxy-4-fluorophenyl)butanal?
4-chloro-4-(3-ethoxy-4-fluorophenyl)butanal has a molecular weight of 244.69 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4-(3-ethoxy-4-fluorophenyl)butanal is sourced from PubChem (CID 87485174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).