2-chloro-4-fluoro-5-[2-(2-methoxyphenyl)propan-2-ylsulfanyl]aniline

C16H17ClFNOS — CID 59310096

IUPAC2-chloro-4-fluoro-5-[2-(2-methoxyphenyl)propan-2-ylsulfanyl]aniline
SMILESCOc1ccccc1C(C)(C)Sc1cc(N)c(Cl)cc1F
InChIInChI=1S/C16H17ClFNOS/c1-16(2,10-6-4-5-7-14(10)20-3)21-15-9-13(19)11(17)8-12(15)18/h4-9H,19H2,1-3H3
InChIKeyYYBBZMHTBWGHEA-UHFFFAOYSA-N
MW325.84 g/mol
LogP5.10
Rot. Bonds4

About 2-chloro-4-fluoro-5-[2-(2-methoxyphenyl)propan-2-ylsulfanyl]aniline

2-chloro-4-fluoro-5-[2-(2-methoxyphenyl)propan-2-ylsulfanyl]aniline (PubChem CID 59310096) has the molecular formula C16H17ClFNOS and a molecular weight of 325.84 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-[2-(2-methoxyphenyl)propan-2-ylsulfanyl]aniline.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-[2-(2-methoxyphenyl)propan-2-ylsulfanyl]aniline
PubChem CID59310096
Molecular FormulaC16H17ClFNOS
Molecular Weight325.84 g/mol
Exact Mass325.07
IUPAC Name2-chloro-4-fluoro-5-[2-(2-methoxyphenyl)propan-2-ylsulfanyl]aniline
SMILESCOc1ccccc1C(C)(C)Sc1cc(N)c(Cl)cc1F
InChIInChI=1S/C16H17ClFNOS/c1-16(2,10-6-4-5-7-14(10)20-3)21-15-9-13(19)11(17)8-12(15)18/h4-9H,19H2,1-3H3
InChIKeyYYBBZMHTBWGHEA-UHFFFAOYSA-N
XLogP5.10
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.84
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-[2-(2-methoxyphenyl)propan-2-ylsulfanyl]aniline?
The IUPAC name of 2-chloro-4-fluoro-5-[2-(2-methoxyphenyl)propan-2-ylsulfanyl]aniline (CID 59310096) is 2-chloro-4-fluoro-5-[2-(2-methoxyphenyl)propan-2-ylsulfanyl]aniline.
What is the SMILES notation for 2-chloro-4-fluoro-5-[2-(2-methoxyphenyl)propan-2-ylsulfanyl]aniline?
The canonical SMILES for 2-chloro-4-fluoro-5-[2-(2-methoxyphenyl)propan-2-ylsulfanyl]aniline is COc1ccccc1C(C)(C)Sc1cc(N)c(Cl)cc1F.
What is the InChIKey of 2-chloro-4-fluoro-5-[2-(2-methoxyphenyl)propan-2-ylsulfanyl]aniline?
The InChIKey is YYBBZMHTBWGHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNOS/c1-16(2,10-6-4-5-7-14(10)20-3)21-15-9-13(19)11(17)8-12(15)18/h4-9H,19H2,1-3H3.
What are the key properties of 2-chloro-4-fluoro-5-[2-(2-methoxyphenyl)propan-2-ylsulfanyl]aniline?
2-chloro-4-fluoro-5-[2-(2-methoxyphenyl)propan-2-ylsulfanyl]aniline has a molecular weight of 325.84 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-[2-(2-methoxyphenyl)propan-2-ylsulfanyl]aniline is sourced from PubChem (CID 59310096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).