1-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)ethanone

C12H12FNO — CID 116589629

IUPAC1-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)ethanone
SMILESC#CCNCC(=O)c1ccc(F)cc1C
InChIInChI=1S/C12H12FNO/c1-3-6-14-8-12(15)11-5-4-10(13)7-9(11)2/h1,4-5,7,14H,6,8H2,2H3
InChIKeySVYXTKXMMPMCNC-UHFFFAOYSA-N
MW205.23 g/mol
LogP1.54
Rot. Bonds4

About 1-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)ethanone

1-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)ethanone (PubChem CID 116589629) has the molecular formula C12H12FNO and a molecular weight of 205.23 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)ethanone.

Molecular Properties

Compound Name1-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)ethanone
PubChem CID116589629
Molecular FormulaC12H12FNO
Molecular Weight205.23 g/mol
Exact Mass205.09
IUPAC Name1-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)ethanone
SMILESC#CCNCC(=O)c1ccc(F)cc1C
InChIInChI=1S/C12H12FNO/c1-3-6-14-8-12(15)11-5-4-10(13)7-9(11)2/h1,4-5,7,14H,6,8H2,2H3
InChIKeySVYXTKXMMPMCNC-UHFFFAOYSA-N
XLogP1.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluoro-2-methylphenyl)butane-1,3-dione
CID 55262326
1-(2,3-dimethylphenyl)-2-(prop-2-ynylamino)ethanone
CID 116589428
1-(4-methoxy-2,5-dimethylphenyl)-2-(prop-2-ynylamino)ethanone
CID 116589496
N-(4-fluorophenyl)-2-(prop-2-ynylamino)acetamide
CID 28563124
N-(4-fluoro-2-iodophenyl)-2-(prop-2-ynylamino)acetamide
CID 79767023
N-(2-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetamide
CID 78908681
4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)butan-1-one
CID 79954422
1-(2,4-difluorophenyl)-2-(ethylamino)ethanone
CID 82282170
1-(4-fluoro-2-methylphenyl)-4-(methylamino)butan-1-one
CID 116555760
1-(4-fluoro-2-methylphenyl)ethanone
CID 3494772
1-(4-fluoro-2-methylphenyl)hexan-1-one
CID 71197787
1-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)ethanone
CID 116589430

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)ethanone?
The IUPAC name of 1-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)ethanone (CID 116589629) is 1-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)ethanone.
What is the SMILES notation for 1-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)ethanone?
The canonical SMILES for 1-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)ethanone is C#CCNCC(=O)c1ccc(F)cc1C.
What is the InChIKey of 1-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)ethanone?
The InChIKey is SVYXTKXMMPMCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO/c1-3-6-14-8-12(15)11-5-4-10(13)7-9(11)2/h1,4-5,7,14H,6,8H2,2H3.
What are the key properties of 1-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)ethanone?
1-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)ethanone has a molecular weight of 205.23 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)ethanone is sourced from PubChem (CID 116589629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).