2-(1-benzothiophen-3-yl)-2-(3-fluoro-5-methylanilino)ethanol

C17H16FNOS — CID 79046382

IUPAC2-(1-benzothiophen-3-yl)-2-(3-fluoro-5-methylanilino)ethanol
SMILESCc1cc(F)cc(NC(CO)c2csc3ccccc23)c1
InChIInChI=1S/C17H16FNOS/c1-11-6-12(18)8-13(7-11)19-16(9-20)15-10-21-17-5-3-2-4-14(15)17/h2-8,10,16,19-20H,9H2,1H3
InChIKeyISDVJNWYRRFJRZ-UHFFFAOYSA-N
MW301.39 g/mol
LogP4.49
Rot. Bonds4

About 2-(1-benzothiophen-3-yl)-2-(3-fluoro-5-methylanilino)ethanol

2-(1-benzothiophen-3-yl)-2-(3-fluoro-5-methylanilino)ethanol (PubChem CID 79046382) has the molecular formula C17H16FNOS and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-2-(3-fluoro-5-methylanilino)ethanol.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-2-(3-fluoro-5-methylanilino)ethanol
PubChem CID79046382
Molecular FormulaC17H16FNOS
Molecular Weight301.39 g/mol
Exact Mass301.09
IUPAC Name2-(1-benzothiophen-3-yl)-2-(3-fluoro-5-methylanilino)ethanol
SMILESCc1cc(F)cc(NC(CO)c2csc3ccccc23)c1
InChIInChI=1S/C17H16FNOS/c1-11-6-12(18)8-13(7-11)19-16(9-20)15-10-21-17-5-3-2-4-14(15)17/h2-8,10,16,19-20H,9H2,1H3
InChIKeyISDVJNWYRRFJRZ-UHFFFAOYSA-N
XLogP4.49
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromophenyl)-2-(3-fluoro-5-methylanilino)ethanol
CID 79050493
2-(2-chlorophenyl)-2-(3-fluoro-5-methylanilino)ethanol
CID 79049315
1-(1-benzothiophen-3-yl)-N-(3-methylphenyl)ethane-1,2-diamine
CID 65378412
2-(2,3-difluorophenyl)-2-(3-fluoro-5-methylanilino)ethanol
CID 79049466
2-(3-fluoro-5-methylanilino)-2-(4-fluoro-2-methylphenyl)ethanol
CID 79049542
2-(5-bromo-2-fluorophenyl)-2-(3-fluoro-5-methylanilino)ethanol
CID 79050260
2-(2,6-dichlorophenyl)-2-(3-fluoro-5-methylanilino)ethanol
CID 79049935
[1-benzothiophen-3-yl-(3-fluoro-5-methylphenyl)methyl]hydrazine
CID 105325318
1-(1-benzothiophen-3-yl)-2-(3,5-dimethylphenyl)-N-methylethanamine
CID 115800455
2-(3-chlorophenyl)-2-(3-fluoro-5-methylanilino)ethanol
CID 79050495
3-(1-benzothiophen-3-yl)-3-(methylamino)propan-1-ol
CID 116952885
2-(3-fluoro-5-methylanilino)-2-(4-fluoro-3-methylphenyl)ethanol
CID 79050588

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-2-(3-fluoro-5-methylanilino)ethanol?
The IUPAC name of 2-(1-benzothiophen-3-yl)-2-(3-fluoro-5-methylanilino)ethanol (CID 79046382) is 2-(1-benzothiophen-3-yl)-2-(3-fluoro-5-methylanilino)ethanol.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-2-(3-fluoro-5-methylanilino)ethanol?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-2-(3-fluoro-5-methylanilino)ethanol is Cc1cc(F)cc(NC(CO)c2csc3ccccc23)c1.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-2-(3-fluoro-5-methylanilino)ethanol?
The InChIKey is ISDVJNWYRRFJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNOS/c1-11-6-12(18)8-13(7-11)19-16(9-20)15-10-21-17-5-3-2-4-14(15)17/h2-8,10,16,19-20H,9H2,1H3.
What are the key properties of 2-(1-benzothiophen-3-yl)-2-(3-fluoro-5-methylanilino)ethanol?
2-(1-benzothiophen-3-yl)-2-(3-fluoro-5-methylanilino)ethanol has a molecular weight of 301.39 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-2-(3-fluoro-5-methylanilino)ethanol is sourced from PubChem (CID 79046382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).