N-[1-(1-benzothiophen-2-yl)ethyl]-2-fluoro-5-methoxyaniline

C17H16FNOS — CID 114909985

IUPACN-[1-(1-benzothiophen-2-yl)ethyl]-2-fluoro-5-methoxyaniline
SMILESCOc1ccc(F)c(NC(C)c2cc3ccccc3s2)c1
InChIInChI=1S/C17H16FNOS/c1-11(17-9-12-5-3-4-6-16(12)21-17)19-15-10-13(20-2)7-8-14(15)18/h3-11,19H,1-2H3
InChIKeyYRAAKHJFQCJBMP-UHFFFAOYSA-N
MW301.39 g/mol
LogP5.22
Rot. Bonds4

About N-[1-(1-benzothiophen-2-yl)ethyl]-2-fluoro-5-methoxyaniline

N-[1-(1-benzothiophen-2-yl)ethyl]-2-fluoro-5-methoxyaniline (PubChem CID 114909985) has the molecular formula C17H16FNOS and a molecular weight of 301.39 g/mol. Its IUPAC name is N-[1-(1-benzothiophen-2-yl)ethyl]-2-fluoro-5-methoxyaniline.

Molecular Properties

Compound NameN-[1-(1-benzothiophen-2-yl)ethyl]-2-fluoro-5-methoxyaniline
PubChem CID114909985
Molecular FormulaC17H16FNOS
Molecular Weight301.39 g/mol
Exact Mass301.09
IUPAC NameN-[1-(1-benzothiophen-2-yl)ethyl]-2-fluoro-5-methoxyaniline
SMILESCOc1ccc(F)c(NC(C)c2cc3ccccc3s2)c1
InChIInChI=1S/C17H16FNOS/c1-11(17-9-12-5-3-4-6-16(12)21-17)19-15-10-13(20-2)7-8-14(15)18/h3-11,19H,1-2H3
InChIKeyYRAAKHJFQCJBMP-UHFFFAOYSA-N
XLogP5.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.39
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(1-benzothiophen-2-yl)ethyl]-4-methoxyaniline
CID 114909636
N-[1-(1-benzothiophen-2-yl)ethyl]-2,4-dichloroaniline
CID 114909583
1-(1-benzothiophen-2-yl)-N-methoxyethanamine
CID 114910021
N-[1-(1-benzothiophen-2-yl)ethyl]-5-bromo-2-methoxyaniline
CID 114909841
N-[1-(1-benzothiophen-2-yl)ethyl]-2-bromo-5-fluoroaniline
CID 107633231
2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-1-benzothiophene
CID 63434554
N-[1-(1-benzothiophen-2-yl)ethyl]-6-fluoropyridin-2-amine
CID 115617458
N-[1-(1-benzothiophen-2-yl)ethyl]-2,3-dichloroaniline
CID 114909675
N-[1-(1-benzothiophen-2-yl)ethyl]-2,5-dibromoaniline
CID 114909766
1-(6-methoxy-1-benzothiophen-2-yl)-N-methylethanamine
CID 117196028
2-[1-(1-benzothiophen-2-yl)ethylamino]benzoic acid
CID 114909694
N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-3-methoxyaniline
CID 114910028

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzothiophen-2-yl)ethyl]-2-fluoro-5-methoxyaniline?
The IUPAC name of N-[1-(1-benzothiophen-2-yl)ethyl]-2-fluoro-5-methoxyaniline (CID 114909985) is N-[1-(1-benzothiophen-2-yl)ethyl]-2-fluoro-5-methoxyaniline.
What is the SMILES notation for N-[1-(1-benzothiophen-2-yl)ethyl]-2-fluoro-5-methoxyaniline?
The canonical SMILES for N-[1-(1-benzothiophen-2-yl)ethyl]-2-fluoro-5-methoxyaniline is COc1ccc(F)c(NC(C)c2cc3ccccc3s2)c1.
What is the InChIKey of N-[1-(1-benzothiophen-2-yl)ethyl]-2-fluoro-5-methoxyaniline?
The InChIKey is YRAAKHJFQCJBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNOS/c1-11(17-9-12-5-3-4-6-16(12)21-17)19-15-10-13(20-2)7-8-14(15)18/h3-11,19H,1-2H3.
What are the key properties of N-[1-(1-benzothiophen-2-yl)ethyl]-2-fluoro-5-methoxyaniline?
N-[1-(1-benzothiophen-2-yl)ethyl]-2-fluoro-5-methoxyaniline has a molecular weight of 301.39 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzothiophen-2-yl)ethyl]-2-fluoro-5-methoxyaniline is sourced from PubChem (CID 114909985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).