[3-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-yl]methanamine

C16H14FNO3S — CID 117177788

IUPAC[3-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-yl]methanamine
SMILESNCc1ccc2c(c1)S(=O)(=O)C=C2COc1ccc(F)cc1
InChIInChI=1S/C16H14FNO3S/c17-13-2-4-14(5-3-13)21-9-12-10-22(19,20)16-7-11(8-18)1-6-15(12)16/h1-7,10H,8-9,18H2
InChIKeySALPOFSKDIUSOD-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.49
Rot. Bonds4

About [3-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-yl]methanamine

[3-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-yl]methanamine (PubChem CID 117177788) has the molecular formula C16H14FNO3S and a molecular weight of 319.36 g/mol. Its IUPAC name is [3-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-yl]methanamine.

Molecular Properties

Compound Name[3-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-yl]methanamine
PubChem CID117177788
Molecular FormulaC16H14FNO3S
Molecular Weight319.36 g/mol
Exact Mass319.07
IUPAC Name[3-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-yl]methanamine
SMILESNCc1ccc2c(c1)S(=O)(=O)C=C2COc1ccc(F)cc1
InChIInChI=1S/C16H14FNO3S/c17-13-2-4-14(5-3-13)21-9-12-10-22(19,20)16-7-11(8-18)1-6-15(12)16/h1-7,10H,8-9,18H2
InChIKeySALPOFSKDIUSOD-UHFFFAOYSA-N
XLogP2.49
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-5-amine
CID 117174524
6-methyl-3-(phenoxymethyl)-1-benzothiophene 1,1-dioxide
CID 117185564
N-[[6-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methyl]cyclopropanamine
CID 117177765
[3-[(4-fluorophenoxy)methyl]-1H-indol-6-yl]methanamine
CID 117178283
2-(6-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylethanamine
CID 117196241
[2-[(4-fluorophenoxy)methyl]-1-methylindol-5-yl]methanamine
CID 117176551
[3-[3-(4-fluorophenoxy)propoxy]phenyl]methanamine
CID 43254100
[4-(4-fluorophenoxy)phenyl]methanamine;hydrochloride
CID 10308088
1-fluoro-4-[[4-[[4-[(4-fluorophenoxy)methyl]phenyl]methyl]phenyl]methoxy]benzene
CID 129203352
[1-ethyl-2-[(4-fluorophenoxy)methyl]indol-5-yl]methanamine
CID 117177052
[1-ethyl-2-[(4-fluorophenoxy)methyl]indol-6-yl]methanamine
CID 117180500
[3-[2-(4-fluorophenoxy)ethoxy]-4-methoxyphenyl]methanamine
CID 20989786

Frequently Asked Questions

What is the IUPAC name of [3-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-yl]methanamine?
The IUPAC name of [3-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-yl]methanamine (CID 117177788) is [3-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-yl]methanamine.
What is the SMILES notation for [3-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-yl]methanamine?
The canonical SMILES for [3-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-yl]methanamine is NCc1ccc2c(c1)S(=O)(=O)C=C2COc1ccc(F)cc1.
What is the InChIKey of [3-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-yl]methanamine?
The InChIKey is SALPOFSKDIUSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO3S/c17-13-2-4-14(5-3-13)21-9-12-10-22(19,20)16-7-11(8-18)1-6-15(12)16/h1-7,10H,8-9,18H2.
What are the key properties of [3-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-yl]methanamine?
[3-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-yl]methanamine has a molecular weight of 319.36 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-yl]methanamine is sourced from PubChem (CID 117177788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).