N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-fluoro-4-methoxyaniline

C16H16FNOS — CID 79213733

IUPACN-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-fluoro-4-methoxyaniline
SMILESCOc1ccc(NCC2Cc3ccccc3S2)cc1F
InChIInChI=1S/C16H16FNOS/c1-19-15-7-6-12(9-14(15)17)18-10-13-8-11-4-2-3-5-16(11)20-13/h2-7,9,13,18H,8,10H2,1H3
InChIKeyNKRDLSCOPZHVJJ-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.96
Rot. Bonds4

About N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-fluoro-4-methoxyaniline

N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-fluoro-4-methoxyaniline (PubChem CID 79213733) has the molecular formula C16H16FNOS and a molecular weight of 289.38 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-fluoro-4-methoxyaniline.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-fluoro-4-methoxyaniline
PubChem CID79213733
Molecular FormulaC16H16FNOS
Molecular Weight289.38 g/mol
Exact Mass289.09
IUPAC NameN-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-fluoro-4-methoxyaniline
SMILESCOc1ccc(NCC2Cc3ccccc3S2)cc1F
InChIInChI=1S/C16H16FNOS/c1-19-15-7-6-12(9-14(15)17)18-10-13-8-11-4-2-3-5-16(11)20-13/h2-7,9,13,18H,8,10H2,1H3
InChIKeyNKRDLSCOPZHVJJ-UHFFFAOYSA-N
XLogP3.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluoro-3-methoxyaniline
CID 114839465
4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methoxyaniline
CID 82867450
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,4-dimethylaniline
CID 79212123
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-fluoro-4-methoxyaniline
CID 66417729
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-iodoaniline
CID 79213442
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethoxyaniline
CID 79222550
N-[4-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)phenyl]acetamide
CID 79212993
1-(2,3-dihydro-1-benzothiophen-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethanamine
CID 105121936
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-methoxypropan-2-amine
CID 79213714
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-fluoro-4-methoxyaniline
CID 103276193
2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-2,3-dihydro-1-benzothiophene
CID 107691791
2-[4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-3-fluorophenyl]ethanamine
CID 107692846

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-fluoro-4-methoxyaniline?
The IUPAC name of N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-fluoro-4-methoxyaniline (CID 79213733) is N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-fluoro-4-methoxyaniline.
What is the SMILES notation for N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-fluoro-4-methoxyaniline?
The canonical SMILES for N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-fluoro-4-methoxyaniline is COc1ccc(NCC2Cc3ccccc3S2)cc1F.
What is the InChIKey of N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-fluoro-4-methoxyaniline?
The InChIKey is NKRDLSCOPZHVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNOS/c1-19-15-7-6-12(9-14(15)17)18-10-13-8-11-4-2-3-5-16(11)20-13/h2-7,9,13,18H,8,10H2,1H3.
What are the key properties of N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-fluoro-4-methoxyaniline?
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-fluoro-4-methoxyaniline has a molecular weight of 289.38 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-fluoro-4-methoxyaniline is sourced from PubChem (CID 79213733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).