4-(4-bromobut-1-enyl)-2,5-difluorobenzaldehyde

C11H9BrF2O — CID 170497757

IUPAC4-(4-bromobut-1-enyl)-2,5-difluorobenzaldehyde
SMILESO=Cc1cc(F)c(C=CCCBr)cc1F
InChIInChI=1S/C11H9BrF2O/c12-4-2-1-3-8-5-11(14)9(7-15)6-10(8)13/h1,3,5-7H,2,4H2
InChIKeyRBYSBTNOTPHAPL-UHFFFAOYSA-N
MW275.09 g/mol
LogP3.58
Rot. Bonds4

About 4-(4-bromobut-1-enyl)-2,5-difluorobenzaldehyde

4-(4-bromobut-1-enyl)-2,5-difluorobenzaldehyde (PubChem CID 170497757) has the molecular formula C11H9BrF2O and a molecular weight of 275.09 g/mol. Its IUPAC name is 4-(4-bromobut-1-enyl)-2,5-difluorobenzaldehyde.

Molecular Properties

Compound Name4-(4-bromobut-1-enyl)-2,5-difluorobenzaldehyde
PubChem CID170497757
Molecular FormulaC11H9BrF2O
Molecular Weight275.09 g/mol
Exact Mass273.98
IUPAC Name4-(4-bromobut-1-enyl)-2,5-difluorobenzaldehyde
SMILESO=Cc1cc(F)c(C=CCCBr)cc1F
InChIInChI=1S/C11H9BrF2O/c12-4-2-1-3-8-5-11(14)9(7-15)6-10(8)13/h1,3,5-7H,2,4H2
InChIKeyRBYSBTNOTPHAPL-UHFFFAOYSA-N
XLogP3.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.09
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromoprop-1-enyl)-2,5-difluorobenzaldehyde
CID 169475773
2-(4-bromobut-1-enyl)-1,4-difluorobenzene
CID 79603526
5-(4-bromobut-1-enyl)-2-fluoropyridine-3-carbaldehyde
CID 170497526
1-(4-bromobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene
CID 170498072
N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]acetamide
CID 170488999
4,6-difluorobenzene-1,3-dicarbaldehyde
CID 11030259
2-(4-bromobut-1-enyl)-4-chloro-6-fluorophenol
CID 170497380
4-(4-bromobut-1-enyl)-5-chloro-2-fluoroaniline
CID 170497500
4-(2,4,5-trifluorophenyl)but-3-en-1-amine
CID 170486760
(E)-4-(2,4,5-trifluorophenyl)but-3-enal
CID 118296236
1-(4-bromobut-1-enyl)-3-chloro-2,4-difluorobenzene
CID 170497258
3-(4-bromobut-1-enyl)-5-fluorobenzene-1,2-diamine
CID 170497391

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromobut-1-enyl)-2,5-difluorobenzaldehyde?
The IUPAC name of 4-(4-bromobut-1-enyl)-2,5-difluorobenzaldehyde (CID 170497757) is 4-(4-bromobut-1-enyl)-2,5-difluorobenzaldehyde.
What is the SMILES notation for 4-(4-bromobut-1-enyl)-2,5-difluorobenzaldehyde?
The canonical SMILES for 4-(4-bromobut-1-enyl)-2,5-difluorobenzaldehyde is O=Cc1cc(F)c(C=CCCBr)cc1F.
What is the InChIKey of 4-(4-bromobut-1-enyl)-2,5-difluorobenzaldehyde?
The InChIKey is RBYSBTNOTPHAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2O/c12-4-2-1-3-8-5-11(14)9(7-15)6-10(8)13/h1,3,5-7H,2,4H2.
What are the key properties of 4-(4-bromobut-1-enyl)-2,5-difluorobenzaldehyde?
4-(4-bromobut-1-enyl)-2,5-difluorobenzaldehyde has a molecular weight of 275.09 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromobut-1-enyl)-2,5-difluorobenzaldehyde is sourced from PubChem (CID 170497757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).