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

C16H16FNOS — CID 114839465

IUPACN-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluoro-3-methoxyaniline
SMILESCOc1cc(NCC2Cc3ccccc3S2)ccc1F
InChIInChI=1S/C16H16FNOS/c1-19-15-9-12(6-7-14(15)17)18-10-13-8-11-4-2-3-5-16(11)20-13/h2-7,9,13,18H,8,10H2,1H3
InChIKeyAMBOATVRTPYUMC-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.96
Rot. Bonds4

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

N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluoro-3-methoxyaniline (PubChem CID 114839465) 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)-4-fluoro-3-methoxyaniline.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluoro-3-methoxyaniline
PubChem CID114839465
Molecular FormulaC16H16FNOS
Molecular Weight289.38 g/mol
Exact Mass289.09
IUPAC NameN-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluoro-3-methoxyaniline
SMILESCOc1cc(NCC2Cc3ccccc3S2)ccc1F
InChIInChI=1S/C16H16FNOS/c1-19-15-9-12(6-7-14(15)17)18-10-13-8-11-4-2-3-5-16(11)20-13/h2-7,9,13,18H,8,10H2,1H3
InChIKeyAMBOATVRTPYUMC-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

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Related Compounds

N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-fluoro-4-methoxyaniline
CID 79213733
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-(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
N-(4-fluoro-3-methoxyphenyl)-2,3-dihydro-1-benzothiophen-3-amine
CID 114838892
5-[(4-fluoro-3-methoxyanilino)methyl]pyrrolidin-2-one
CID 107530110
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-fluoro-4-methoxyaniline
CID 66417729
4-fluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methoxyaniline
CID 114839479
N-ethyl-4-fluoro-3-methoxyaniline;hydrochloride
CID 67609576
N'-(4-fluoro-3-methoxyphenyl)ethane-1,2-diamine
CID 114839038

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluoro-3-methoxyaniline?
The IUPAC name of N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluoro-3-methoxyaniline (CID 114839465) is N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluoro-3-methoxyaniline.
What is the SMILES notation for N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluoro-3-methoxyaniline?
The canonical SMILES for N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluoro-3-methoxyaniline is COc1cc(NCC2Cc3ccccc3S2)ccc1F.
What is the InChIKey of N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluoro-3-methoxyaniline?
The InChIKey is AMBOATVRTPYUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNOS/c1-19-15-9-12(6-7-14(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)-4-fluoro-3-methoxyaniline?
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluoro-3-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)-4-fluoro-3-methoxyaniline is sourced from PubChem (CID 114839465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).