5-fluoro-2-[2-(4-methylphenyl)ethynyl]benzaldehyde

C16H11FO — CID 57333228

IUPAC5-fluoro-2-[2-(4-methylphenyl)ethynyl]benzaldehyde
SMILESCc1ccc(C#Cc2ccc(F)cc2C=O)cc1
InChIInChI=1S/C16H11FO/c1-12-2-4-13(5-3-12)6-7-14-8-9-16(17)10-15(14)11-18/h2-5,8-11H,1H3
InChIKeyRYDZSUMNTMTEKW-UHFFFAOYSA-N
MW238.26 g/mol
LogP3.35
Rot. Bonds1

About 5-fluoro-2-[2-(4-methylphenyl)ethynyl]benzaldehyde

5-fluoro-2-[2-(4-methylphenyl)ethynyl]benzaldehyde (PubChem CID 57333228) has the molecular formula C16H11FO and a molecular weight of 238.26 g/mol. Its IUPAC name is 5-fluoro-2-[2-(4-methylphenyl)ethynyl]benzaldehyde.

Molecular Properties

Compound Name5-fluoro-2-[2-(4-methylphenyl)ethynyl]benzaldehyde
PubChem CID57333228
Molecular FormulaC16H11FO
Molecular Weight238.26 g/mol
Exact Mass238.08
IUPAC Name5-fluoro-2-[2-(4-methylphenyl)ethynyl]benzaldehyde
SMILESCc1ccc(C#Cc2ccc(F)cc2C=O)cc1
InChIInChI=1S/C16H11FO/c1-12-2-4-13(5-3-12)6-7-14-8-9-16(17)10-15(14)11-18/h2-5,8-11H,1H3
InChIKeyRYDZSUMNTMTEKW-UHFFFAOYSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-(2-phenylethynyl)benzaldehyde
CID 46237651
4-fluoro-1-[2-(4-methylphenyl)ethynyl]-2-[(E)-2-nitroethenyl]benzene
CID 72700879
2-[2-(4-ethylphenyl)ethynyl]-4-fluorobenzaldehyde
CID 138968018
(NE)-N-[[4-fluoro-2-[2-(4-methylphenyl)ethynyl]phenyl]methylidene]hydroxylamine
CID 138967783
5-fluoro-2-hept-1-ynylbenzaldehyde
CID 42644255
4-(4-fluoro-2-formylphenyl)but-3-ynamide
CID 170472912
(NE)-N-[[5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine
CID 138967448
2,3-difluoro-1-methyl-4-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene
CID 69096697
1-[2-(2-fluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359625
1-fluoro-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene
CID 20700580
2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]-1,6-naphthyridine-4-carbaldehyde
CID 144675061
1-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-4-fluoro-2-methylbenzene
CID 102146472

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[2-(4-methylphenyl)ethynyl]benzaldehyde?
The IUPAC name of 5-fluoro-2-[2-(4-methylphenyl)ethynyl]benzaldehyde (CID 57333228) is 5-fluoro-2-[2-(4-methylphenyl)ethynyl]benzaldehyde.
What is the SMILES notation for 5-fluoro-2-[2-(4-methylphenyl)ethynyl]benzaldehyde?
The canonical SMILES for 5-fluoro-2-[2-(4-methylphenyl)ethynyl]benzaldehyde is Cc1ccc(C#Cc2ccc(F)cc2C=O)cc1.
What is the InChIKey of 5-fluoro-2-[2-(4-methylphenyl)ethynyl]benzaldehyde?
The InChIKey is RYDZSUMNTMTEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FO/c1-12-2-4-13(5-3-12)6-7-14-8-9-16(17)10-15(14)11-18/h2-5,8-11H,1H3.
What are the key properties of 5-fluoro-2-[2-(4-methylphenyl)ethynyl]benzaldehyde?
5-fluoro-2-[2-(4-methylphenyl)ethynyl]benzaldehyde has a molecular weight of 238.26 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[2-(4-methylphenyl)ethynyl]benzaldehyde is sourced from PubChem (CID 57333228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).