1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)-3-fluoropropan-1-one

C13H16FNOS — CID 168764045

IUPAC1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)-3-fluoropropan-1-one
SMILESCCNC(CF)C(=O)c1ccc2c(c1)SCC2
InChIInChI=1S/C13H16FNOS/c1-2-15-11(8-14)13(16)10-4-3-9-5-6-17-12(9)7-10/h3-4,7,11,15H,2,5-6,8H2,1H3
InChIKeyRMHWVKOJWVLMEL-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.47
Rot. Bonds5

About 1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)-3-fluoropropan-1-one

1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)-3-fluoropropan-1-one (PubChem CID 168764045) has the molecular formula C13H16FNOS and a molecular weight of 253.34 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)-3-fluoropropan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)-3-fluoropropan-1-one
PubChem CID168764045
Molecular FormulaC13H16FNOS
Molecular Weight253.34 g/mol
Exact Mass253.09
IUPAC Name1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)-3-fluoropropan-1-one
SMILESCCNC(CF)C(=O)c1ccc2c(c1)SCC2
InChIInChI=1S/C13H16FNOS/c1-2-15-11(8-14)13(16)10-4-3-9-5-6-17-12(9)7-10/h3-4,7,11,15H,2,5-6,8H2,1H3
InChIKeyRMHWVKOJWVLMEL-UHFFFAOYSA-N
XLogP2.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylpent-1-en-3-amine
CID 168764138
1,1-dichloro-3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylbut-3-en-2-amine
CID 168763849
1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)propan-1-ol
CID 168764187
(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(ethylamino)pentan-1-one
CID 125181304
3-(2,3-dihydro-1-benzothiophen-6-yl)-N-methylbut-3-en-2-amine
CID 168764205
4,4,4-trichloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)butan-1-ol
CID 168764185
methyl 3,4-dihydro-2H-thiochromene-7-carboxylate
CID 130045362
4,4-dichloro-3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylbutan-2-amine
CID 168763926
methyl 3-(ethylamino)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 82347855
1-chloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-N-methylpropan-2-amine
CID 168764178
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one;hydrochloride
CID 112500420
3-(2,3-dihydro-1-benzothiophen-6-yl)-1,1-difluoro-N-methylpropan-2-amine
CID 168764150

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)-3-fluoropropan-1-one?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)-3-fluoropropan-1-one (CID 168764045) is 1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)-3-fluoropropan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)-3-fluoropropan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)-3-fluoropropan-1-one is CCNC(CF)C(=O)c1ccc2c(c1)SCC2.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)-3-fluoropropan-1-one?
The InChIKey is RMHWVKOJWVLMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNOS/c1-2-15-11(8-14)13(16)10-4-3-9-5-6-17-12(9)7-10/h3-4,7,11,15H,2,5-6,8H2,1H3.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)-3-fluoropropan-1-one?
1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)-3-fluoropropan-1-one has a molecular weight of 253.34 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)-3-fluoropropan-1-one is sourced from PubChem (CID 168764045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).