3-(5-fluoro-1-benzothiophen-2-yl)-1-phenylbut-3-en-1-amine;hydrochloride

C18H17ClFNS — CID 67423993

IUPAC3-(5-fluoro-1-benzothiophen-2-yl)-1-phenylbut-3-en-1-amine;hydrochloride
SMILESC=C(CC(N)c1ccccc1)c1cc2cc(F)ccc2s1.Cl
InChIInChI=1S/C18H16FNS.ClH/c1-12(9-16(20)13-5-3-2-4-6-13)18-11-14-10-15(19)7-8-17(14)21-18;/h2-8,10-11,16H,1,9,20H2;1H
InChIKeyIFRXMDXOEYTETD-UHFFFAOYSA-N
MW333.86 g/mol
LogP5.57
Rot. Bonds4

About 3-(5-fluoro-1-benzothiophen-2-yl)-1-phenylbut-3-en-1-amine;hydrochloride

3-(5-fluoro-1-benzothiophen-2-yl)-1-phenylbut-3-en-1-amine;hydrochloride (PubChem CID 67423993) has the molecular formula C18H17ClFNS and a molecular weight of 333.86 g/mol. Its IUPAC name is 3-(5-fluoro-1-benzothiophen-2-yl)-1-phenylbut-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(5-fluoro-1-benzothiophen-2-yl)-1-phenylbut-3-en-1-amine;hydrochloride
PubChem CID67423993
Molecular FormulaC18H17ClFNS
Molecular Weight333.86 g/mol
Exact Mass333.08
IUPAC Name3-(5-fluoro-1-benzothiophen-2-yl)-1-phenylbut-3-en-1-amine;hydrochloride
SMILESC=C(CC(N)c1ccccc1)c1cc2cc(F)ccc2s1.Cl
InChIInChI=1S/C18H16FNS.ClH/c1-12(9-16(20)13-5-3-2-4-6-13)18-11-14-10-15(19)7-8-17(14)21-18;/h2-8,10-11,16H,1,9,20H2;1H
InChIKeyIFRXMDXOEYTETD-UHFFFAOYSA-N
XLogP5.57
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.86
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5-fluoro-1-benzothiophen-2-yl)-phenylmethanamine
CID 105083659
5-fluoro-N-[1-phenyl-2-(triazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 121176322
(1R)-N'-[6-(5-fluoro-1-benzothiophen-2-yl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine
CID 51037648
(2S)-2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]pentanoic acid
CID 107564702
ethyl 5-fluoro-1-benzothiophene-2-carboxylate
CID 23261724
1-benzofuran-2-yl-(5-fluoro-1-benzothiophen-2-yl)methanone
CID 105131462
N-(2-amino-2-methylpropyl)-5-fluoro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119627888
1-(5-fluoro-1-benzothiophen-2-yl)-2-methylpentan-1-one
CID 107891211
4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methylbutanoic acid
CID 80539107
5-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43391475
(3,5-difluorophenyl)-(5-fluoro-1-benzothiophen-2-yl)methanamine
CID 105141971
1-(5-fluoro-1-benzothiophen-2-yl)but-3-yn-1-one
CID 105076300

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-1-benzothiophen-2-yl)-1-phenylbut-3-en-1-amine;hydrochloride?
The IUPAC name of 3-(5-fluoro-1-benzothiophen-2-yl)-1-phenylbut-3-en-1-amine;hydrochloride (CID 67423993) is 3-(5-fluoro-1-benzothiophen-2-yl)-1-phenylbut-3-en-1-amine;hydrochloride.
What is the SMILES notation for 3-(5-fluoro-1-benzothiophen-2-yl)-1-phenylbut-3-en-1-amine;hydrochloride?
The canonical SMILES for 3-(5-fluoro-1-benzothiophen-2-yl)-1-phenylbut-3-en-1-amine;hydrochloride is C=C(CC(N)c1ccccc1)c1cc2cc(F)ccc2s1.Cl.
What is the InChIKey of 3-(5-fluoro-1-benzothiophen-2-yl)-1-phenylbut-3-en-1-amine;hydrochloride?
The InChIKey is IFRXMDXOEYTETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNS.ClH/c1-12(9-16(20)13-5-3-2-4-6-13)18-11-14-10-15(19)7-8-17(14)21-18;/h2-8,10-11,16H,1,9,20H2;1H.
What are the key properties of 3-(5-fluoro-1-benzothiophen-2-yl)-1-phenylbut-3-en-1-amine;hydrochloride?
3-(5-fluoro-1-benzothiophen-2-yl)-1-phenylbut-3-en-1-amine;hydrochloride has a molecular weight of 333.86 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-1-benzothiophen-2-yl)-1-phenylbut-3-en-1-amine;hydrochloride is sourced from PubChem (CID 67423993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).