4-(3-chloro-5-fluorophenyl)but-3-enal

C10H8ClFO — CID 170481430

IUPAC4-(3-chloro-5-fluorophenyl)but-3-enal
SMILESO=CCC=Cc1cc(F)cc(Cl)c1
InChIInChI=1S/C10H8ClFO/c11-9-5-8(3-1-2-4-13)6-10(12)7-9/h1,3-7H,2H2
InChIKeyUYEPJOILPONGGI-UHFFFAOYSA-N
MW198.62 g/mol
LogP3.08
Rot. Bonds3

About 4-(3-chloro-5-fluorophenyl)but-3-enal

4-(3-chloro-5-fluorophenyl)but-3-enal (PubChem CID 170481430) has the molecular formula C10H8ClFO and a molecular weight of 198.62 g/mol. Its IUPAC name is 4-(3-chloro-5-fluorophenyl)but-3-enal.

Molecular Properties

Compound Name4-(3-chloro-5-fluorophenyl)but-3-enal
PubChem CID170481430
Molecular FormulaC10H8ClFO
Molecular Weight198.62 g/mol
Exact Mass198.02
IUPAC Name4-(3-chloro-5-fluorophenyl)but-3-enal
SMILESO=CCC=Cc1cc(F)cc(Cl)c1
InChIInChI=1S/C10H8ClFO/c11-9-5-8(3-1-2-4-13)6-10(12)7-9/h1,3-7H,2H2
InChIKeyUYEPJOILPONGGI-UHFFFAOYSA-N
XLogP3.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.62
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-5-fluorophenyl)prop-2-ene-1-thiol
CID 169454710
1-chloro-3-(4-chlorobut-1-enyl)-5-fluorobenzene
CID 170498718
ethyl (E)-3-(3-chloro-5-fluorophenyl)prop-2-enoate
CID 86611645
ethyl 3-(3-chloro-5-fluorophenyl)prop-2-enoate
CID 91491190
4-(3,5-difluoro-2-hydroxyphenyl)but-3-enal
CID 170481796
2,6-difluoro-4-(4-oxobut-1-enyl)benzoic acid
CID 170482401
4-(4-chloro-2,6-dimethylphenyl)but-3-enal
CID 170481676
4-(5-chloro-3-fluoro-2-pyridinyl)but-3-enal
CID 170481595
3-(3-bromoprop-1-enyl)-5-fluorobenzaldehyde
CID 169475387
3-(3-aminoprop-1-enyl)-5-fluorobenzaldehyde
CID 169463470
(E)-4-(2,4-dichlorophenyl)but-3-enal
CID 87333771
1-chloro-3,5-difluorobenzene
CID 159732874

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-5-fluorophenyl)but-3-enal?
The IUPAC name of 4-(3-chloro-5-fluorophenyl)but-3-enal (CID 170481430) is 4-(3-chloro-5-fluorophenyl)but-3-enal.
What is the SMILES notation for 4-(3-chloro-5-fluorophenyl)but-3-enal?
The canonical SMILES for 4-(3-chloro-5-fluorophenyl)but-3-enal is O=CCC=Cc1cc(F)cc(Cl)c1.
What is the InChIKey of 4-(3-chloro-5-fluorophenyl)but-3-enal?
The InChIKey is UYEPJOILPONGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFO/c11-9-5-8(3-1-2-4-13)6-10(12)7-9/h1,3-7H,2H2.
What are the key properties of 4-(3-chloro-5-fluorophenyl)but-3-enal?
4-(3-chloro-5-fluorophenyl)but-3-enal has a molecular weight of 198.62 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-5-fluorophenyl)but-3-enal is sourced from PubChem (CID 170481430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).