2-(3,5-difluorophenyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine

C17H17F2NS — CID 79206157

IUPAC2-(3,5-difluorophenyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine
SMILESFc1cc(F)cc(CCNCC2CSc3ccccc32)c1
InChIInChI=1S/C17H17F2NS/c18-14-7-12(8-15(19)9-14)5-6-20-10-13-11-21-17-4-2-1-3-16(13)17/h1-4,7-9,13,20H,5-6,10-11H2
InChIKeyDWCDRKLSCGIFQP-UHFFFAOYSA-N
MW305.39 g/mol
LogP3.99
Rot. Bonds5

About 2-(3,5-difluorophenyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine

2-(3,5-difluorophenyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine (PubChem CID 79206157) has the molecular formula C17H17F2NS and a molecular weight of 305.39 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine
PubChem CID79206157
Molecular FormulaC17H17F2NS
Molecular Weight305.39 g/mol
Exact Mass305.10
IUPAC Name2-(3,5-difluorophenyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine
SMILESFc1cc(F)cc(CCNCC2CSc3ccccc32)c1
InChIInChI=1S/C17H17F2NS/c18-14-7-12(8-15(19)9-14)5-6-20-10-13-11-21-17-4-2-1-3-16(13)17/h1-4,7-9,13,20H,5-6,10-11H2
InChIKeyDWCDRKLSCGIFQP-UHFFFAOYSA-N
XLogP3.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-(2-fluorophenyl)ethanamine
CID 79224724
2-(3,5-difluorophenyl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)ethanamine
CID 79218778
3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propan-1-ol
CID 79220922
N-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1-benzothiophen-3-yl)methanamine
CID 79220853
2-cyclobutyl-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine
CID 113478802
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2,2-difluoroethanamine
CID 115406592
1-cyclopropyl-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)methanamine
CID 79213522
3-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)butan-1-amine
CID 79226615
4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoic acid
CID 79221635
2-(2-chloroethoxy)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine
CID 79227088
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methylhexan-1-amine
CID 113287462
2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-1-amine
CID 79227011

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine?
The IUPAC name of 2-(3,5-difluorophenyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine (CID 79206157) is 2-(3,5-difluorophenyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine.
What is the SMILES notation for 2-(3,5-difluorophenyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine?
The canonical SMILES for 2-(3,5-difluorophenyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine is Fc1cc(F)cc(CCNCC2CSc3ccccc32)c1.
What is the InChIKey of 2-(3,5-difluorophenyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine?
The InChIKey is DWCDRKLSCGIFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NS/c18-14-7-12(8-15(19)9-14)5-6-20-10-13-11-21-17-4-2-1-3-16(13)17/h1-4,7-9,13,20H,5-6,10-11H2.
What are the key properties of 2-(3,5-difluorophenyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine?
2-(3,5-difluorophenyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine has a molecular weight of 305.39 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine is sourced from PubChem (CID 79206157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).