4-(4-chlorobut-1-ynyl)-3-fluorobenzaldehyde

C11H8ClFO — CID 170467657

IUPAC4-(4-chlorobut-1-ynyl)-3-fluorobenzaldehyde
SMILESO=Cc1ccc(C#CCCCl)c(F)c1
InChIInChI=1S/C11H8ClFO/c12-6-2-1-3-10-5-4-9(8-14)7-11(10)13/h4-5,7-8H,2,6H2
InChIKeySBXGFRVKRVTVPO-UHFFFAOYSA-N
MW210.63 g/mol
LogP2.62
Rot. Bonds2

About 4-(4-chlorobut-1-ynyl)-3-fluorobenzaldehyde

4-(4-chlorobut-1-ynyl)-3-fluorobenzaldehyde (PubChem CID 170467657) has the molecular formula C11H8ClFO and a molecular weight of 210.63 g/mol. Its IUPAC name is 4-(4-chlorobut-1-ynyl)-3-fluorobenzaldehyde.

Molecular Properties

Compound Name4-(4-chlorobut-1-ynyl)-3-fluorobenzaldehyde
PubChem CID170467657
Molecular FormulaC11H8ClFO
Molecular Weight210.63 g/mol
Exact Mass210.02
IUPAC Name4-(4-chlorobut-1-ynyl)-3-fluorobenzaldehyde
SMILESO=Cc1ccc(C#CCCCl)c(F)c1
InChIInChI=1S/C11H8ClFO/c12-6-2-1-3-10-5-4-9(8-14)7-11(10)13/h4-5,7-8H,2,6H2
InChIKeySBXGFRVKRVTVPO-UHFFFAOYSA-N
XLogP2.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.63
LogP ≤ 52.62
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'}

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Related Compounds

3-fluoro-4-[4-(methylamino)but-1-ynyl]benzaldehyde
CID 170464193
3-(4-chlorobut-1-ynyl)-4-methoxybenzaldehyde
CID 170468004
methyl 4-(4-chlorobut-1-ynyl)-3-fluorobenzoate
CID 170468243
5-(4-chlorobut-1-ynyl)benzene-1,3-dicarbaldehyde
CID 170468009
4-chloro-2-(4-chlorobut-1-ynyl)-1-fluorobenzene
CID 170467363
4-(4-chlorobut-1-ynyl)-2-fluorobenzaldehyde
CID 170467664
4-butan-2-yloxy-1-(4-chlorobut-1-ynyl)-2-fluorobenzene
CID 65202440
3-(4-bromobut-1-ynyl)-4-chlorobenzaldehyde
CID 170465970
1-(4-chlorobut-1-ynyl)-2,5-difluoro-4-nitrobenzene
CID 170468379
2-(4-chlorobut-1-ynyl)-4,5-difluoroaniline
CID 170467805
3-chloro-5-(4-chlorobut-1-ynyl)benzaldehyde
CID 170467663
[2-(4-chlorobut-1-ynyl)-5-fluorophenyl]methanamine
CID 170467749

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobut-1-ynyl)-3-fluorobenzaldehyde?
The IUPAC name of 4-(4-chlorobut-1-ynyl)-3-fluorobenzaldehyde (CID 170467657) is 4-(4-chlorobut-1-ynyl)-3-fluorobenzaldehyde.
What is the SMILES notation for 4-(4-chlorobut-1-ynyl)-3-fluorobenzaldehyde?
The canonical SMILES for 4-(4-chlorobut-1-ynyl)-3-fluorobenzaldehyde is O=Cc1ccc(C#CCCCl)c(F)c1.
What is the InChIKey of 4-(4-chlorobut-1-ynyl)-3-fluorobenzaldehyde?
The InChIKey is SBXGFRVKRVTVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFO/c12-6-2-1-3-10-5-4-9(8-14)7-11(10)13/h4-5,7-8H,2,6H2.
What are the key properties of 4-(4-chlorobut-1-ynyl)-3-fluorobenzaldehyde?
4-(4-chlorobut-1-ynyl)-3-fluorobenzaldehyde has a molecular weight of 210.63 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobut-1-ynyl)-3-fluorobenzaldehyde is sourced from PubChem (CID 170467657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).