N-[2,3-dihydro-1-benzothiophen-2-yl-(3-fluoro-5-methylphenyl)methyl]ethanamine

C18H20FNS — CID 105170008

IUPACN-[2,3-dihydro-1-benzothiophen-2-yl-(3-fluoro-5-methylphenyl)methyl]ethanamine
SMILESCCNC(c1cc(C)cc(F)c1)C1Cc2ccccc2S1
InChIInChI=1S/C18H20FNS/c1-3-20-18(14-8-12(2)9-15(19)10-14)17-11-13-6-4-5-7-16(13)21-17/h4-10,17-18,20H,3,11H2,1-2H3
InChIKeyHTPUPYJOHYTUMG-UHFFFAOYSA-N
MW301.43 g/mol
LogP4.50
Rot. Bonds4

About N-[2,3-dihydro-1-benzothiophen-2-yl-(3-fluoro-5-methylphenyl)methyl]ethanamine

N-[2,3-dihydro-1-benzothiophen-2-yl-(3-fluoro-5-methylphenyl)methyl]ethanamine (PubChem CID 105170008) has the molecular formula C18H20FNS and a molecular weight of 301.43 g/mol. Its IUPAC name is N-[2,3-dihydro-1-benzothiophen-2-yl-(3-fluoro-5-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[2,3-dihydro-1-benzothiophen-2-yl-(3-fluoro-5-methylphenyl)methyl]ethanamine
PubChem CID105170008
Molecular FormulaC18H20FNS
Molecular Weight301.43 g/mol
Exact Mass301.13
IUPAC NameN-[2,3-dihydro-1-benzothiophen-2-yl-(3-fluoro-5-methylphenyl)methyl]ethanamine
SMILESCCNC(c1cc(C)cc(F)c1)C1Cc2ccccc2S1
InChIInChI=1S/C18H20FNS/c1-3-20-18(14-8-12(2)9-15(19)10-14)17-11-13-6-4-5-7-16(13)21-17/h4-10,17-18,20H,3,11H2,1-2H3
InChIKeyHTPUPYJOHYTUMG-UHFFFAOYSA-N
XLogP4.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2,3-dihydro-1-benzothiophen-2-yl-(4-fluorophenyl)methyl]ethanamine
CID 105088110
N-[2,3-dihydro-1-benzothiophen-2-yl-(5-fluoro-3-pyridinyl)methyl]ethanamine
CID 105102365
N-[2,3-dihydro-1-benzothiophen-2-yl-(3,4-dimethylphenyl)methyl]ethanamine
CID 105140323
1-(2,3-dihydro-1-benzothiophen-2-yl)-1-(3,5-dimethylphenyl)-N-methylmethanamine
CID 105097285
N-[2,3-dihydro-1-benzothiophen-2-yl-(3-fluorophenyl)methyl]propan-1-amine
CID 105092704
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-fluoro-5-methylphenyl)methyl]ethanamine
CID 79703599
N-[2,3-dihydro-1-benzothiophen-2-yl-(3-methylphenyl)methyl]propan-1-amine
CID 105090537
N-[2,3-dihydro-1-benzothiophen-2-yl-(2-methylphenyl)methyl]ethanamine
CID 105094696
N-[2,3-dihydro-1-benzothiophen-2-yl(pyridin-3-yl)methyl]ethanamine
CID 105098407
N-[(3-bromo-2-fluorophenyl)-(2,3-dihydro-1-benzothiophen-2-yl)methyl]ethanamine
CID 106647961
1-(2,3-dihydro-1-benzothiophen-2-yl)-N-ethylpropan-1-amine
CID 105078795
N-[(3-chlorothiophen-2-yl)-(2,3-dihydro-1-benzothiophen-2-yl)methyl]ethanamine
CID 107361920

Frequently Asked Questions

What is the IUPAC name of N-[2,3-dihydro-1-benzothiophen-2-yl-(3-fluoro-5-methylphenyl)methyl]ethanamine?
The IUPAC name of N-[2,3-dihydro-1-benzothiophen-2-yl-(3-fluoro-5-methylphenyl)methyl]ethanamine (CID 105170008) is N-[2,3-dihydro-1-benzothiophen-2-yl-(3-fluoro-5-methylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[2,3-dihydro-1-benzothiophen-2-yl-(3-fluoro-5-methylphenyl)methyl]ethanamine?
The canonical SMILES for N-[2,3-dihydro-1-benzothiophen-2-yl-(3-fluoro-5-methylphenyl)methyl]ethanamine is CCNC(c1cc(C)cc(F)c1)C1Cc2ccccc2S1.
What is the InChIKey of N-[2,3-dihydro-1-benzothiophen-2-yl-(3-fluoro-5-methylphenyl)methyl]ethanamine?
The InChIKey is HTPUPYJOHYTUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNS/c1-3-20-18(14-8-12(2)9-15(19)10-14)17-11-13-6-4-5-7-16(13)21-17/h4-10,17-18,20H,3,11H2,1-2H3.
What are the key properties of N-[2,3-dihydro-1-benzothiophen-2-yl-(3-fluoro-5-methylphenyl)methyl]ethanamine?
N-[2,3-dihydro-1-benzothiophen-2-yl-(3-fluoro-5-methylphenyl)methyl]ethanamine has a molecular weight of 301.43 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-dihydro-1-benzothiophen-2-yl-(3-fluoro-5-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 105170008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).