3-[(4-fluorophenoxy)methyl]-1-benzothiophen-7-amine

C15H12FNOS — CID 117181553

IUPAC3-[(4-fluorophenoxy)methyl]-1-benzothiophen-7-amine
SMILESNc1cccc2c(COc3ccc(F)cc3)csc12
InChIInChI=1S/C15H12FNOS/c16-11-4-6-12(7-5-11)18-8-10-9-19-15-13(10)2-1-3-14(15)17/h1-7,9H,8,17H2
InChIKeyHTXZFTWQTOZSGC-UHFFFAOYSA-N
MW273.33 g/mol
LogP4.20
Rot. Bonds3

About 3-[(4-fluorophenoxy)methyl]-1-benzothiophen-7-amine

3-[(4-fluorophenoxy)methyl]-1-benzothiophen-7-amine (PubChem CID 117181553) has the molecular formula C15H12FNOS and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-[(4-fluorophenoxy)methyl]-1-benzothiophen-7-amine.

Molecular Properties

Compound Name3-[(4-fluorophenoxy)methyl]-1-benzothiophen-7-amine
PubChem CID117181553
Molecular FormulaC15H12FNOS
Molecular Weight273.33 g/mol
Exact Mass273.06
IUPAC Name3-[(4-fluorophenoxy)methyl]-1-benzothiophen-7-amine
SMILESNc1cccc2c(COc3ccc(F)cc3)csc12
InChIInChI=1S/C15H12FNOS/c16-11-4-6-12(7-5-11)18-8-10-9-19-15-13(10)2-1-3-14(15)17/h1-7,9H,8,17H2
InChIKeyHTXZFTWQTOZSGC-UHFFFAOYSA-N
XLogP4.20
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-fluorophenoxy)methyl]-1-benzothiophen-7-ol
CID 117181555
3-[(2-chlorophenoxy)methyl]-1-benzothiophen-7-amine
CID 117181514
3-[(4-chlorophenoxy)methyl]-7-fluoro-1-benzothiophene
CID 117181558
3-[(4-fluorophenoxy)methyl]-1H-indol-4-amine
CID 117171388
3-[(4-fluorophenoxy)methyl]-1-benzothiophen-4-ol
CID 117170932
2-[(7-fluoro-1-benzothiophen-3-yl)methoxy]phenol
CID 117181525
3-(ethylsulfanylmethyl)-1-benzothiophen-7-amine
CID 117181577
3-[(3-fluorophenoxy)methyl]-1-benzothiophen-4-amine
CID 117170908
(7-fluoro-1-benzothiophen-3-yl)methanamine
CID 83398009
7-chloro-3-[(4-fluorophenoxy)methyl]-1-benzofuran
CID 117181095
3-[(3-chlorophenoxy)methyl]-1-benzothiophen-7-ol
CID 117181536
(7-fluoro-1-benzothiophen-3-yl)methanamine;hydrochloride
CID 155973410

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenoxy)methyl]-1-benzothiophen-7-amine?
The IUPAC name of 3-[(4-fluorophenoxy)methyl]-1-benzothiophen-7-amine (CID 117181553) is 3-[(4-fluorophenoxy)methyl]-1-benzothiophen-7-amine.
What is the SMILES notation for 3-[(4-fluorophenoxy)methyl]-1-benzothiophen-7-amine?
The canonical SMILES for 3-[(4-fluorophenoxy)methyl]-1-benzothiophen-7-amine is Nc1cccc2c(COc3ccc(F)cc3)csc12.
What is the InChIKey of 3-[(4-fluorophenoxy)methyl]-1-benzothiophen-7-amine?
The InChIKey is HTXZFTWQTOZSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNOS/c16-11-4-6-12(7-5-11)18-8-10-9-19-15-13(10)2-1-3-14(15)17/h1-7,9H,8,17H2.
What are the key properties of 3-[(4-fluorophenoxy)methyl]-1-benzothiophen-7-amine?
3-[(4-fluorophenoxy)methyl]-1-benzothiophen-7-amine has a molecular weight of 273.33 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenoxy)methyl]-1-benzothiophen-7-amine is sourced from PubChem (CID 117181553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).