4-(4-fluoro-2-formylphenyl)but-3-ynamide

C11H8FNO2 — CID 170472912

IUPAC4-(4-fluoro-2-formylphenyl)but-3-ynamide
SMILESNC(=O)CC#Cc1ccc(F)cc1C=O
InChIInChI=1S/C11H8FNO2/c12-10-5-4-8(9(6-10)7-14)2-1-3-11(13)15/h4-7H,3H2,(H2,13,15)
InChIKeyKFGKWVAJXXXPGD-UHFFFAOYSA-N
MW205.19 g/mol
LogP0.87
Rot. Bonds2

About 4-(4-fluoro-2-formylphenyl)but-3-ynamide

4-(4-fluoro-2-formylphenyl)but-3-ynamide (PubChem CID 170472912) has the molecular formula C11H8FNO2 and a molecular weight of 205.19 g/mol. Its IUPAC name is 4-(4-fluoro-2-formylphenyl)but-3-ynamide.

Molecular Properties

Compound Name4-(4-fluoro-2-formylphenyl)but-3-ynamide
PubChem CID170472912
Molecular FormulaC11H8FNO2
Molecular Weight205.19 g/mol
Exact Mass205.05
IUPAC Name4-(4-fluoro-2-formylphenyl)but-3-ynamide
SMILESNC(=O)CC#Cc1ccc(F)cc1C=O
InChIInChI=1S/C11H8FNO2/c12-10-5-4-8(9(6-10)7-14)2-1-3-11(13)15/h4-7H,3H2,(H2,13,15)
InChIKeyKFGKWVAJXXXPGD-UHFFFAOYSA-N
XLogP0.87
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.19
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-fluoro-2-(hydroxymethyl)phenyl]but-3-ynamide
CID 170472913
2-(4-amino-4-oxobut-1-ynyl)-4-fluorobenzoic acid
CID 170473305
5-fluoro-2-hept-1-ynylbenzaldehyde
CID 42644255
4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynamide
CID 170473909
4-(6-formyl-1,3-benzodioxol-5-yl)but-3-ynamide
CID 170473770
5-fluoro-2-(2-phenylethynyl)benzaldehyde
CID 46237651
4-fluoro-2-(3-hydroxyprop-1-ynyl)benzaldehyde
CID 124707662
4-(4-formyl-3-nitrophenyl)but-3-ynamide
CID 170473737
4-(2-formyl-6-hydroxyphenyl)but-3-ynamide
CID 170472889
5-fluoro-2-[2-(4-methylphenyl)ethynyl]benzaldehyde
CID 57333228
4-(2,4-dichlorophenyl)but-3-ynamide
CID 170472586
4-(2-fluoro-5-methoxyphenyl)but-3-ynamide
CID 170472901

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-formylphenyl)but-3-ynamide?
The IUPAC name of 4-(4-fluoro-2-formylphenyl)but-3-ynamide (CID 170472912) is 4-(4-fluoro-2-formylphenyl)but-3-ynamide.
What is the SMILES notation for 4-(4-fluoro-2-formylphenyl)but-3-ynamide?
The canonical SMILES for 4-(4-fluoro-2-formylphenyl)but-3-ynamide is NC(=O)CC#Cc1ccc(F)cc1C=O.
What is the InChIKey of 4-(4-fluoro-2-formylphenyl)but-3-ynamide?
The InChIKey is KFGKWVAJXXXPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO2/c12-10-5-4-8(9(6-10)7-14)2-1-3-11(13)15/h4-7H,3H2,(H2,13,15).
What are the key properties of 4-(4-fluoro-2-formylphenyl)but-3-ynamide?
4-(4-fluoro-2-formylphenyl)but-3-ynamide has a molecular weight of 205.19 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-formylphenyl)but-3-ynamide is sourced from PubChem (CID 170472912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).