4-ethynyl-2-fluoro-N-methylaniline

C9H8FN — CID 55300171

IUPAC4-ethynyl-2-fluoro-N-methylaniline
SMILESC#Cc1ccc(NC)c(F)c1
InChIInChI=1S/C9H8FN/c1-3-7-4-5-9(11-2)8(10)6-7/h1,4-6,11H,2H3
InChIKeyYTVYRTNDYVWEOO-UHFFFAOYSA-N
MW149.17 g/mol
LogP1.85
Rot. Bonds1

About 4-ethynyl-2-fluoro-N-methylaniline

4-ethynyl-2-fluoro-N-methylaniline (PubChem CID 55300171) has the molecular formula C9H8FN and a molecular weight of 149.17 g/mol. Its IUPAC name is 4-ethynyl-2-fluoro-N-methylaniline.

Molecular Properties

Compound Name4-ethynyl-2-fluoro-N-methylaniline
PubChem CID55300171
Molecular FormulaC9H8FN
Molecular Weight149.17 g/mol
Exact Mass149.06
IUPAC Name4-ethynyl-2-fluoro-N-methylaniline
SMILESC#Cc1ccc(NC)c(F)c1
InChIInChI=1S/C9H8FN/c1-3-7-4-5-9(11-2)8(10)6-7/h1,4-6,11H,2H3
InChIKeyYTVYRTNDYVWEOO-UHFFFAOYSA-N
XLogP1.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.17
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(methylamino)benzonitrile
CID 21029569
N-(4-ethynyl-2-fluorophenyl)-2,2-dimethylpropanamide
CID 139782044
4-ethynyl-2-fluoro-1-methylbenzene
CID 22112316
2,4-difluoro-N-methylaniline;methane
CID 157160236
2-[(4-ethynyl-2-fluorophenyl)hydrazinylidene]propanedinitrile
CID 169340845
2-ethyl-5-ethynyl-N-methylaniline
CID 143400056
3-(4-ethynyl-2-fluoroanilino)propane-1,2-diol
CID 168594947
CID 21341950
CID 21341950
5-[(4-ethynyl-2-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539943
2-(4-ethynyl-2-fluoroanilino)benzamide
CID 140561717
2-fluoro-N-methyl-4-propan-2-ylaniline
CID 58786905
2-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride
CID 75486703

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-2-fluoro-N-methylaniline?
The IUPAC name of 4-ethynyl-2-fluoro-N-methylaniline (CID 55300171) is 4-ethynyl-2-fluoro-N-methylaniline.
What is the SMILES notation for 4-ethynyl-2-fluoro-N-methylaniline?
The canonical SMILES for 4-ethynyl-2-fluoro-N-methylaniline is C#Cc1ccc(NC)c(F)c1.
What is the InChIKey of 4-ethynyl-2-fluoro-N-methylaniline?
The InChIKey is YTVYRTNDYVWEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN/c1-3-7-4-5-9(11-2)8(10)6-7/h1,4-6,11H,2H3.
What are the key properties of 4-ethynyl-2-fluoro-N-methylaniline?
4-ethynyl-2-fluoro-N-methylaniline has a molecular weight of 149.17 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-fluoro-N-methylaniline is sourced from PubChem (CID 55300171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).