3-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-5-amine

C15H12FNO3S — CID 117174524

IUPAC3-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-5-amine
SMILESNc1ccc2c(c1)C(COc1ccc(F)cc1)=CS2(=O)=O
InChIInChI=1S/C15H12FNO3S/c16-11-1-4-13(5-2-11)20-8-10-9-21(18,19)15-6-3-12(17)7-14(10)15/h1-7,9H,8,17H2
InChIKeyGZUKQPTUNFPWSY-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.62
Rot. Bonds3

About 3-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-5-amine

3-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-5-amine (PubChem CID 117174524) has the molecular formula C15H12FNO3S and a molecular weight of 305.33 g/mol. Its IUPAC name is 3-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-5-amine.

Molecular Properties

Compound Name3-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-5-amine
PubChem CID117174524
Molecular FormulaC15H12FNO3S
Molecular Weight305.33 g/mol
Exact Mass305.05
IUPAC Name3-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-5-amine
SMILESNc1ccc2c(c1)C(COc1ccc(F)cc1)=CS2(=O)=O
InChIInChI=1S/C15H12FNO3S/c16-11-1-4-13(5-2-11)20-8-10-9-21(18,19)15-6-3-12(17)7-14(10)15/h1-7,9H,8,17H2
InChIKeyGZUKQPTUNFPWSY-UHFFFAOYSA-N
XLogP2.62
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-yl]methanamine
CID 117177788
5-amino-2-[(4-fluorophenoxy)methyl]phenol
CID 117219728
2-(5-fluoro-1,1-dioxo-1-benzothiophen-3-yl)acetaldehyde
CID 117195527
3-[(3-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol
CID 117170658
5-[(4-fluorophenoxy)methyl]-1,1-dioxo-1,2-thiazol-3-amine
CID 117216982
4-[2-(4-fluorophenyl)sulfanylethoxy]aniline
CID 43366307
(4-fluorophenyl)methyl 2-(4-aminophenoxy)acetate
CID 61321388
3-[2-(4-fluorophenoxy)ethylsulfanyl]aniline
CID 79134561
4-[(2,4,5-trifluorophenyl)methoxy]aniline
CID 22137956
5-[(4-fluorophenoxy)methyl]-2-methylaniline
CID 117221912
2-bromo-4-[(4-fluorophenoxy)methyl]aniline
CID 117220466
5-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117176178

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-5-amine?
The IUPAC name of 3-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-5-amine (CID 117174524) is 3-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-5-amine.
What is the SMILES notation for 3-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-5-amine?
The canonical SMILES for 3-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-5-amine is Nc1ccc2c(c1)C(COc1ccc(F)cc1)=CS2(=O)=O.
What is the InChIKey of 3-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-5-amine?
The InChIKey is GZUKQPTUNFPWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO3S/c16-11-1-4-13(5-2-11)20-8-10-9-21(18,19)15-6-3-12(17)7-14(10)15/h1-7,9H,8,17H2.
What are the key properties of 3-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-5-amine?
3-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-5-amine has a molecular weight of 305.33 g/mol, XLogP of 2.62, 3 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-5-amine is sourced from PubChem (CID 117174524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).