5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]-2-fluoroaniline

C16H16F3NOS — CID 58021958

IUPAC5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]-2-fluoroaniline
SMILESCOc1ccc(F)c(F)c1C(C)(C)Sc1ccc(F)c(N)c1
InChIInChI=1S/C16H16F3NOS/c1-16(2,22-9-4-5-10(17)12(20)8-9)14-13(21-3)7-6-11(18)15(14)19/h4-8H,20H2,1-3H3
InChIKeyMTXRTALVNHUNKW-UHFFFAOYSA-N
MW327.37 g/mol
LogP4.72
Rot. Bonds4

About 5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]-2-fluoroaniline

5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]-2-fluoroaniline (PubChem CID 58021958) has the molecular formula C16H16F3NOS and a molecular weight of 327.37 g/mol. Its IUPAC name is 5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]-2-fluoroaniline.

Molecular Properties

Compound Name5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]-2-fluoroaniline
PubChem CID58021958
Molecular FormulaC16H16F3NOS
Molecular Weight327.37 g/mol
Exact Mass327.09
IUPAC Name5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]-2-fluoroaniline
SMILESCOc1ccc(F)c(F)c1C(C)(C)Sc1ccc(F)c(N)c1
InChIInChI=1S/C16H16F3NOS/c1-16(2,22-9-4-5-10(17)12(20)8-9)14-13(21-3)7-6-11(18)15(14)19/h4-8H,20H2,1-3H3
InChIKeyMTXRTALVNHUNKW-UHFFFAOYSA-N
XLogP4.72
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 54.72
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

2-fluoro-5-[2-(2-fluoro-6-methoxyphenyl)propan-2-ylsulfanyl]aniline
CID 58021952
2-fluoro-5-(2-phenylpropan-2-ylsulfanyl)aniline
CID 58022381
2-(2,3-difluoro-6-methoxyphenyl)propan-2-amine
CID 83410012
2-methoxy-5-(trifluoromethylsulfanyl)aniline
CID 155258853
5-[5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
CID 165029627
1,2-difluoro-3,4-dimethoxybenzene
CID 67100030
2-(2-fluoro-3,6-dimethoxyphenyl)propan-2-amine
CID 84782823
2-(3,4-dimethoxyphenyl)sulfanylpropan-2-ol
CID 117034552
2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258755
2,5-difluoro-4-methoxyaniline
CID 45090681
2-N-(2-ethyl-2-methylsulfanylbutyl)-3,4-difluorobenzene-1,2-diamine
CID 114115574
2-chloro-1,3-difluoro-4-methoxybenzene
CID 121229982

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]-2-fluoroaniline?
The IUPAC name of 5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]-2-fluoroaniline (CID 58021958) is 5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]-2-fluoroaniline.
What is the SMILES notation for 5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]-2-fluoroaniline?
The canonical SMILES for 5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]-2-fluoroaniline is COc1ccc(F)c(F)c1C(C)(C)Sc1ccc(F)c(N)c1.
What is the InChIKey of 5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]-2-fluoroaniline?
The InChIKey is MTXRTALVNHUNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NOS/c1-16(2,22-9-4-5-10(17)12(20)8-9)14-13(21-3)7-6-11(18)15(14)19/h4-8H,20H2,1-3H3.
What are the key properties of 5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]-2-fluoroaniline?
5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]-2-fluoroaniline has a molecular weight of 327.37 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]-2-fluoroaniline is sourced from PubChem (CID 58021958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).