4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-3-fluorobenzenecarboximidamide

C16H15FN2OS — CID 107666639

IUPAC4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCC2Cc3ccccc3S2)c(F)c1
InChIInChI=1S/C16H15FN2OS/c17-13-8-11(16(18)19)5-6-14(13)20-9-12-7-10-3-1-2-4-15(10)21-12/h1-6,8,12H,7,9H2,(H3,18,19)
InChIKeyKUMZLDVVHHBNGU-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.21
Rot. Bonds4

About 4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-3-fluorobenzenecarboximidamide

4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-3-fluorobenzenecarboximidamide (PubChem CID 107666639) has the molecular formula C16H15FN2OS and a molecular weight of 302.37 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-3-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-3-fluorobenzenecarboximidamide
PubChem CID107666639
Molecular FormulaC16H15FN2OS
Molecular Weight302.37 g/mol
Exact Mass302.09
IUPAC Name4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCC2Cc3ccccc3S2)c(F)c1
InChIInChI=1S/C16H15FN2OS/c17-13-8-11(16(18)19)5-6-14(13)20-9-12-7-10-3-1-2-4-15(10)21-12/h1-6,8,12H,7,9H2,(H3,18,19)
InChIKeyKUMZLDVVHHBNGU-UHFFFAOYSA-N
XLogP3.21
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-3-fluorophenyl]ethanamine
CID 107692846
2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-2,3-dihydro-1-benzothiophene
CID 107691791
4-(cyclohexylmethoxy)-3-fluorobenzenecarboximidamide
CID 62383562
3-fluoro-4-(2-methylpropoxy)benzenecarboximidamide;hydrochloride
CID 82253205
3-fluoro-4-[(3-hydroxyphenyl)methoxy]benzenecarboximidamide
CID 107666580
4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzenecarboximidamide
CID 102740175
4-[(3,4-difluorophenyl)methoxy]-3-fluorobenzenecarboximidamide
CID 107666642
[2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-5-methylphenyl]methanol
CID 79222757
(1R)-1-[2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanol
CID 79222447
4-[(4-ethylmorpholin-2-yl)methoxy]-3-fluorobenzenecarboximidamide
CID 107666488
4-[(2-chloro-6-fluorophenyl)methoxy]-3-fluorobenzenecarboximidamide
CID 82253825
4-(2-ethylphenoxy)-3-fluorobenzenecarboximidamide
CID 43658562

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-3-fluorobenzenecarboximidamide?
The IUPAC name of 4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-3-fluorobenzenecarboximidamide (CID 107666639) is 4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-3-fluorobenzenecarboximidamide.
What is the SMILES notation for 4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-3-fluorobenzenecarboximidamide?
The canonical SMILES for 4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-3-fluorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(OCC2Cc3ccccc3S2)c(F)c1.
What is the InChIKey of 4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-3-fluorobenzenecarboximidamide?
The InChIKey is KUMZLDVVHHBNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2OS/c17-13-8-11(16(18)19)5-6-14(13)20-9-12-7-10-3-1-2-4-15(10)21-12/h1-6,8,12H,7,9H2,(H3,18,19).
What are the key properties of 4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-3-fluorobenzenecarboximidamide?
4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-3-fluorobenzenecarboximidamide has a molecular weight of 302.37 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-3-fluorobenzenecarboximidamide is sourced from PubChem (CID 107666639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).