3-(4-bromobut-1-ynyl)-2-fluorobenzaldehyde

C11H8BrFO — CID 170465978

IUPAC3-(4-bromobut-1-ynyl)-2-fluorobenzaldehyde
SMILESO=Cc1cccc(C#CCCBr)c1F
InChIInChI=1S/C11H8BrFO/c12-7-2-1-4-9-5-3-6-10(8-14)11(9)13/h3,5-6,8H,2,7H2
InChIKeyVJDNWPPCIJKNRB-UHFFFAOYSA-N
MW255.09 g/mol
LogP2.77
Rot. Bonds2

About 3-(4-bromobut-1-ynyl)-2-fluorobenzaldehyde

3-(4-bromobut-1-ynyl)-2-fluorobenzaldehyde (PubChem CID 170465978) has the molecular formula C11H8BrFO and a molecular weight of 255.09 g/mol. Its IUPAC name is 3-(4-bromobut-1-ynyl)-2-fluorobenzaldehyde.

Molecular Properties

Compound Name3-(4-bromobut-1-ynyl)-2-fluorobenzaldehyde
PubChem CID170465978
Molecular FormulaC11H8BrFO
Molecular Weight255.09 g/mol
Exact Mass253.97
IUPAC Name3-(4-bromobut-1-ynyl)-2-fluorobenzaldehyde
SMILESO=Cc1cccc(C#CCCBr)c1F
InChIInChI=1S/C11H8BrFO/c12-7-2-1-4-9-5-3-6-10(8-14)11(9)13/h3,5-6,8H,2,7H2
InChIKeyVJDNWPPCIJKNRB-UHFFFAOYSA-N
XLogP2.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.09
LogP ≤ 52.77
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-(4-bromobut-1-ynyl)-2-fluorobenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(2-fluoro-3-formylphenyl)but-3-ynoate
CID 170469361
2-(4-bromobut-1-ynyl)-6-fluoroaniline
CID 170465773
3-(4-bromobut-1-ynyl)-2-chloropyridine
CID 170465544
2-(4-bromobut-1-ynyl)-5-nitrobenzaldehyde
CID 170466779
3-(4-bromobut-1-ynyl)furan-2-carbaldehyde
CID 170465496
2-(4-bromobut-1-ynyl)-5-hydroxy-4-methoxybenzaldehyde
CID 170466660
5-(3-bromo-2-fluorophenyl)pent-4-yn-1-ol
CID 106646257
2-hydroxy-3-[4-(methylamino)but-1-ynyl]benzaldehyde
CID 170464151
2-fluoro-6-[4-(methylamino)but-1-ynyl]benzaldehyde
CID 170464205
5-(4-bromobut-1-ynyl)-2-chlorobenzaldehyde
CID 170465965
3-(4-bromobut-1-ynyl)-4-chlorobenzaldehyde
CID 170465970
2-fluoro-3-hydroxybenzaldehyde
CID 587789

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromobut-1-ynyl)-2-fluorobenzaldehyde?
The IUPAC name of 3-(4-bromobut-1-ynyl)-2-fluorobenzaldehyde (CID 170465978) is 3-(4-bromobut-1-ynyl)-2-fluorobenzaldehyde.
What is the SMILES notation for 3-(4-bromobut-1-ynyl)-2-fluorobenzaldehyde?
The canonical SMILES for 3-(4-bromobut-1-ynyl)-2-fluorobenzaldehyde is O=Cc1cccc(C#CCCBr)c1F.
What is the InChIKey of 3-(4-bromobut-1-ynyl)-2-fluorobenzaldehyde?
The InChIKey is VJDNWPPCIJKNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFO/c12-7-2-1-4-9-5-3-6-10(8-14)11(9)13/h3,5-6,8H,2,7H2.
What are the key properties of 3-(4-bromobut-1-ynyl)-2-fluorobenzaldehyde?
3-(4-bromobut-1-ynyl)-2-fluorobenzaldehyde has a molecular weight of 255.09 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobut-1-ynyl)-2-fluorobenzaldehyde is sourced from PubChem (CID 170465978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).