2-fluoro-5-[2-(2-fluoro-6-methoxyphenyl)propan-2-ylsulfanyl]aniline

C16H17F2NOS — CID 58021952

IUPAC2-fluoro-5-[2-(2-fluoro-6-methoxyphenyl)propan-2-ylsulfanyl]aniline
SMILESCOc1cccc(F)c1C(C)(C)Sc1ccc(F)c(N)c1
InChIInChI=1S/C16H17F2NOS/c1-16(2,15-12(18)5-4-6-14(15)20-3)21-10-7-8-11(17)13(19)9-10/h4-9H,19H2,1-3H3
InChIKeyYJLBNYXANZZTAD-UHFFFAOYSA-N
MW309.38 g/mol
LogP4.58
Rot. Bonds4

About 2-fluoro-5-[2-(2-fluoro-6-methoxyphenyl)propan-2-ylsulfanyl]aniline

2-fluoro-5-[2-(2-fluoro-6-methoxyphenyl)propan-2-ylsulfanyl]aniline (PubChem CID 58021952) has the molecular formula C16H17F2NOS and a molecular weight of 309.38 g/mol. Its IUPAC name is 2-fluoro-5-[2-(2-fluoro-6-methoxyphenyl)propan-2-ylsulfanyl]aniline.

Molecular Properties

Compound Name2-fluoro-5-[2-(2-fluoro-6-methoxyphenyl)propan-2-ylsulfanyl]aniline
PubChem CID58021952
Molecular FormulaC16H17F2NOS
Molecular Weight309.38 g/mol
Exact Mass309.10
IUPAC Name2-fluoro-5-[2-(2-fluoro-6-methoxyphenyl)propan-2-ylsulfanyl]aniline
SMILESCOc1cccc(F)c1C(C)(C)Sc1ccc(F)c(N)c1
InChIInChI=1S/C16H17F2NOS/c1-16(2,15-12(18)5-4-6-14(15)20-3)21-10-7-8-11(17)13(19)9-10/h4-9H,19H2,1-3H3
InChIKeyYJLBNYXANZZTAD-UHFFFAOYSA-N
XLogP4.58
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 54.58
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

5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]-2-fluoroaniline
CID 58021958
2-fluoro-5-(2-phenylpropan-2-ylsulfanyl)aniline
CID 58022381
2-methoxy-5-(trifluoromethylsulfanyl)aniline
CID 155258853
4-amino-2-(2-fluoro-6-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 113389409
3-(2-fluoro-6-methoxyphenyl)-3-methylbutanoic acid
CID 117325215
2-fluoro-5-[(2-fluoro-3-methoxyphenyl)methoxy]aniline
CID 58021961
4-amino-3-(2-fluoro-6-methoxyphenyl)-3-methylpentan-1-ol
CID 113389401
(2-fluoro-6-methoxyphenyl)boronic acid
CID 3294524
1-(2-fluoro-6-methoxyphenyl)-1-(5-methylthiophen-3-yl)ethanol
CID 113389290
5-fluoro-2-(4-fluorophenyl)sulfanyl-4-methoxyaniline
CID 63597738
3-(2,6-dimethoxyphenyl)-3-methylbutan-1-amine
CID 116811364
2-(2,6-dimethoxyphenyl)-6-fluoroaniline
CID 107602899

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-(2-fluoro-6-methoxyphenyl)propan-2-ylsulfanyl]aniline?
The IUPAC name of 2-fluoro-5-[2-(2-fluoro-6-methoxyphenyl)propan-2-ylsulfanyl]aniline (CID 58021952) is 2-fluoro-5-[2-(2-fluoro-6-methoxyphenyl)propan-2-ylsulfanyl]aniline.
What is the SMILES notation for 2-fluoro-5-[2-(2-fluoro-6-methoxyphenyl)propan-2-ylsulfanyl]aniline?
The canonical SMILES for 2-fluoro-5-[2-(2-fluoro-6-methoxyphenyl)propan-2-ylsulfanyl]aniline is COc1cccc(F)c1C(C)(C)Sc1ccc(F)c(N)c1.
What is the InChIKey of 2-fluoro-5-[2-(2-fluoro-6-methoxyphenyl)propan-2-ylsulfanyl]aniline?
The InChIKey is YJLBNYXANZZTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NOS/c1-16(2,15-12(18)5-4-6-14(15)20-3)21-10-7-8-11(17)13(19)9-10/h4-9H,19H2,1-3H3.
What are the key properties of 2-fluoro-5-[2-(2-fluoro-6-methoxyphenyl)propan-2-ylsulfanyl]aniline?
2-fluoro-5-[2-(2-fluoro-6-methoxyphenyl)propan-2-ylsulfanyl]aniline has a molecular weight of 309.38 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2-(2-fluoro-6-methoxyphenyl)propan-2-ylsulfanyl]aniline is sourced from PubChem (CID 58021952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).