1-(7-fluoro-1-benzofuran-2-yl)-2-(prop-2-ynylamino)ethanone

C13H10FNO2 — CID 114736948

IUPAC1-(7-fluoro-1-benzofuran-2-yl)-2-(prop-2-ynylamino)ethanone
SMILESC#CCNCC(=O)c1cc2cccc(F)c2o1
InChIInChI=1S/C13H10FNO2/c1-2-6-15-8-11(16)12-7-9-4-3-5-10(14)13(9)17-12/h1,3-5,7,15H,6,8H2
InChIKeyBVCXIDAKFHXLBA-UHFFFAOYSA-N
MW231.23 g/mol
LogP1.98
Rot. Bonds4

About 1-(7-fluoro-1-benzofuran-2-yl)-2-(prop-2-ynylamino)ethanone

1-(7-fluoro-1-benzofuran-2-yl)-2-(prop-2-ynylamino)ethanone (PubChem CID 114736948) has the molecular formula C13H10FNO2 and a molecular weight of 231.23 g/mol. Its IUPAC name is 1-(7-fluoro-1-benzofuran-2-yl)-2-(prop-2-ynylamino)ethanone.

Molecular Properties

Compound Name1-(7-fluoro-1-benzofuran-2-yl)-2-(prop-2-ynylamino)ethanone
PubChem CID114736948
Molecular FormulaC13H10FNO2
Molecular Weight231.23 g/mol
Exact Mass231.07
IUPAC Name1-(7-fluoro-1-benzofuran-2-yl)-2-(prop-2-ynylamino)ethanone
SMILESC#CCNCC(=O)c1cc2cccc(F)c2o1
InChIInChI=1S/C13H10FNO2/c1-2-6-15-8-11(16)12-7-9-4-3-5-10(14)13(9)17-12/h1,3-5,7,15H,6,8H2
InChIKeyBVCXIDAKFHXLBA-UHFFFAOYSA-N
XLogP1.98
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 51.98
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

1-(1-benzofuran-2-yl)-2-(prop-2-ynylamino)ethanone
CID 114736946
2-ethylsulfanyl-1-(7-fluoro-1-benzofuran-2-yl)ethanone
CID 114725353
7-fluoro-1-benzofuran-2-carboxylic acid
CID 22244304
4-chloro-1-(7-fluoro-1-benzofuran-2-yl)butan-1-one
CID 114725511
1-(7-fluoro-1-benzofuran-2-yl)-4-methoxybutan-1-one
CID 114725347
2-cycloheptyl-1-(7-fluoro-1-benzofuran-2-yl)ethanone
CID 115809805
(7-fluoro-1-benzofuran-2-yl)-(furan-2-yl)methanone
CID 114725192
2-(1-aminocyclobutyl)-1-(7-fluoro-1-benzofuran-2-yl)ethanone
CID 114736987
1-(furan-2-yl)-2-(prop-2-ynylamino)ethanone
CID 116589590
(3,5-difluorophenyl)-(7-fluoro-1-benzofuran-2-yl)methanone
CID 115957454
(3,4-difluorophenyl)-(7-fluoro-1-benzofuran-2-yl)methanone
CID 115957426
2-amino-1-(7-fluoro-1-benzofuran-2-yl)butan-1-one
CID 114736846

Frequently Asked Questions

What is the IUPAC name of 1-(7-fluoro-1-benzofuran-2-yl)-2-(prop-2-ynylamino)ethanone?
The IUPAC name of 1-(7-fluoro-1-benzofuran-2-yl)-2-(prop-2-ynylamino)ethanone (CID 114736948) is 1-(7-fluoro-1-benzofuran-2-yl)-2-(prop-2-ynylamino)ethanone.
What is the SMILES notation for 1-(7-fluoro-1-benzofuran-2-yl)-2-(prop-2-ynylamino)ethanone?
The canonical SMILES for 1-(7-fluoro-1-benzofuran-2-yl)-2-(prop-2-ynylamino)ethanone is C#CCNCC(=O)c1cc2cccc(F)c2o1.
What is the InChIKey of 1-(7-fluoro-1-benzofuran-2-yl)-2-(prop-2-ynylamino)ethanone?
The InChIKey is BVCXIDAKFHXLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO2/c1-2-6-15-8-11(16)12-7-9-4-3-5-10(14)13(9)17-12/h1,3-5,7,15H,6,8H2.
What are the key properties of 1-(7-fluoro-1-benzofuran-2-yl)-2-(prop-2-ynylamino)ethanone?
1-(7-fluoro-1-benzofuran-2-yl)-2-(prop-2-ynylamino)ethanone has a molecular weight of 231.23 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-fluoro-1-benzofuran-2-yl)-2-(prop-2-ynylamino)ethanone is sourced from PubChem (CID 114736948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).