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

C16H16ClF2NOS — CID 59309799

IUPAC2-chloro-5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]aniline
SMILESCOc1ccc(F)c(F)c1C(C)(C)Sc1ccc(Cl)c(N)c1
InChIInChI=1S/C16H16ClF2NOS/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
InChIKeyRRGNLLKAJMGDAL-UHFFFAOYSA-N
MW343.83 g/mol
LogP5.24
Rot. Bonds4

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

2-chloro-5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]aniline (PubChem CID 59309799) has the molecular formula C16H16ClF2NOS and a molecular weight of 343.83 g/mol. Its IUPAC name is 2-chloro-5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]aniline.

Molecular Properties

Compound Name2-chloro-5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]aniline
PubChem CID59309799
Molecular FormulaC16H16ClF2NOS
Molecular Weight343.83 g/mol
Exact Mass343.06
IUPAC Name2-chloro-5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]aniline
SMILESCOc1ccc(F)c(F)c1C(C)(C)Sc1ccc(Cl)c(N)c1
InChIInChI=1S/C16H16ClF2NOS/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
InChIKeyRRGNLLKAJMGDAL-UHFFFAOYSA-N
XLogP5.24
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.83
LogP ≤ 55.24
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-5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]aniline?
The IUPAC name of 2-chloro-5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]aniline (CID 59309799) is 2-chloro-5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]aniline.
What is the SMILES notation for 2-chloro-5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]aniline?
The canonical SMILES for 2-chloro-5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]aniline is COc1ccc(F)c(F)c1C(C)(C)Sc1ccc(Cl)c(N)c1.
What is the InChIKey of 2-chloro-5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]aniline?
The InChIKey is RRGNLLKAJMGDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF2NOS/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 2-chloro-5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]aniline?
2-chloro-5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]aniline has a molecular weight of 343.83 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-(2,3-difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]aniline is sourced from PubChem (CID 59309799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).