3-(3-bromo-4-chloro-5-fluorophenyl)butanal

C10H9BrClFO — CID 117448552

IUPAC3-(3-bromo-4-chloro-5-fluorophenyl)butanal
SMILESCC(CC=O)c1cc(F)c(Cl)c(Br)c1
InChIInChI=1S/C10H9BrClFO/c1-6(2-3-14)7-4-8(11)10(12)9(13)5-7/h3-6H,2H2,1H3
InChIKeyVEUUVUCGNHKDMN-UHFFFAOYSA-N
MW279.54 g/mol
LogP3.93
Rot. Bonds3

About 3-(3-bromo-4-chloro-5-fluorophenyl)butanal

3-(3-bromo-4-chloro-5-fluorophenyl)butanal (PubChem CID 117448552) has the molecular formula C10H9BrClFO and a molecular weight of 279.54 g/mol. Its IUPAC name is 3-(3-bromo-4-chloro-5-fluorophenyl)butanal.

Molecular Properties

Compound Name3-(3-bromo-4-chloro-5-fluorophenyl)butanal
PubChem CID117448552
Molecular FormulaC10H9BrClFO
Molecular Weight279.54 g/mol
Exact Mass277.95
IUPAC Name3-(3-bromo-4-chloro-5-fluorophenyl)butanal
SMILESCC(CC=O)c1cc(F)c(Cl)c(Br)c1
InChIInChI=1S/C10H9BrClFO/c1-6(2-3-14)7-4-8(11)10(12)9(13)5-7/h3-6H,2H2,1H3
InChIKeyVEUUVUCGNHKDMN-UHFFFAOYSA-N
XLogP3.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.54
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromo-5-chloro-4-fluorophenyl)butanal
CID 117448551
1-(3-bromo-4-chloro-5-fluorophenyl)ethanol
CID 117386869
3-(3,5-difluoro-4-methylsulfanylphenyl)butanal
CID 117332601
3-(3,4-difluoro-5-methylphenyl)butanal
CID 117287779
3-(3-bromo-4,5-dimethoxyphenyl)butanal
CID 117462993
3-(5-chloro-2-fluorophenyl)butanal
CID 117289601
3-(7-bromo-2,3-dihydro-1H-inden-5-yl)butanal
CID 117421033
3-(2-bromo-3-chloro-6-fluorophenyl)butanal
CID 117448550
3-(3-fluoro-5-methylphenyl)butanal
CID 117278356
3-(3-amino-4-bromophenyl)butanal
CID 117107539
2,3-difluoro-5-(4-oxobutan-2-yl)benzoic acid
CID 117328293
2-(4-chloro-3,5-difluorophenyl)propan-1-ol
CID 117295346

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-chloro-5-fluorophenyl)butanal?
The IUPAC name of 3-(3-bromo-4-chloro-5-fluorophenyl)butanal (CID 117448552) is 3-(3-bromo-4-chloro-5-fluorophenyl)butanal.
What is the SMILES notation for 3-(3-bromo-4-chloro-5-fluorophenyl)butanal?
The canonical SMILES for 3-(3-bromo-4-chloro-5-fluorophenyl)butanal is CC(CC=O)c1cc(F)c(Cl)c(Br)c1.
What is the InChIKey of 3-(3-bromo-4-chloro-5-fluorophenyl)butanal?
The InChIKey is VEUUVUCGNHKDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClFO/c1-6(2-3-14)7-4-8(11)10(12)9(13)5-7/h3-6H,2H2,1H3.
What are the key properties of 3-(3-bromo-4-chloro-5-fluorophenyl)butanal?
3-(3-bromo-4-chloro-5-fluorophenyl)butanal has a molecular weight of 279.54 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-chloro-5-fluorophenyl)butanal is sourced from PubChem (CID 117448552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).