1-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)ethanone

C12H12FNO2 — CID 116589430

IUPAC1-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)ethanone
SMILESC#CCNCC(=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C12H12FNO2/c1-3-6-14-8-11(15)9-4-5-12(16-2)10(13)7-9/h1,4-5,7,14H,6,8H2,2H3
InChIKeyYCZKBRUVCBVJQR-UHFFFAOYSA-N
MW221.23 g/mol
LogP1.24
Rot. Bonds5

About 1-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)ethanone

1-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)ethanone (PubChem CID 116589430) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)ethanone.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)ethanone
PubChem CID116589430
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)ethanone
SMILESC#CCNCC(=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C12H12FNO2/c1-3-6-14-8-11(15)9-4-5-12(16-2)10(13)7-9/h1,4-5,7,14H,6,8H2,2H3
InChIKeyYCZKBRUVCBVJQR-UHFFFAOYSA-N
XLogP1.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

methyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
CID 65096259
2-(2,6-dichloroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 110823709
2-amino-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 23354759
2-(4-bromoanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 110823677
4,4-difluoro-1-(3-fluoro-4-methoxyphenyl)butane-1,3-dione
CID 15484969
1-(4-methoxy-2,5-dimethylphenyl)-2-(prop-2-ynylamino)ethanone
CID 116589496
1-(3-fluoro-4-methoxyphenyl)-2-[(2-phenyl-2-piperidin-1-ylethyl)amino]ethanone
CID 110825838
3-fluoro-N-hex-5-ynyl-4-methoxybenzamide
CID 113256108
3-fluoro-4-methoxy-N-(2-oxopropyl)benzamide
CID 64997274
1-(3-fluoro-4-methoxyphenyl)-4-(methylamino)butan-1-one
CID 116555583
N-(3-ethylpent-1-yn-3-yl)-3-fluoro-4-methoxybenzamide
CID 18165932
1-(3-fluoro-4-methoxyphenyl)-2-(3-iodoanilino)ethanone
CID 110823700

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)ethanone?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)ethanone (CID 116589430) is 1-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)ethanone.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)ethanone?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)ethanone is C#CCNCC(=O)c1ccc(OC)c(F)c1.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)ethanone?
The InChIKey is YCZKBRUVCBVJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2/c1-3-6-14-8-11(15)9-4-5-12(16-2)10(13)7-9/h1,4-5,7,14H,6,8H2,2H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)ethanone?
1-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)ethanone has a molecular weight of 221.23 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)ethanone is sourced from PubChem (CID 116589430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).