2-fluoro-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline

C16H18FNS — CID 79140937

IUPAC2-fluoro-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline
SMILESCc1cc(C)c(CSc2ccc(N)c(F)c2)c(C)c1
InChIInChI=1S/C16H18FNS/c1-10-6-11(2)14(12(3)7-10)9-19-13-4-5-16(18)15(17)8-13/h4-8H,9,18H2,1-3H3
InChIKeyZFQJYEUYINJLPN-UHFFFAOYSA-N
MW275.39 g/mol
LogP4.63
Rot. Bonds3

About 2-fluoro-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline

2-fluoro-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline (PubChem CID 79140937) has the molecular formula C16H18FNS and a molecular weight of 275.39 g/mol. Its IUPAC name is 2-fluoro-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name2-fluoro-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline
PubChem CID79140937
Molecular FormulaC16H18FNS
Molecular Weight275.39 g/mol
Exact Mass275.11
IUPAC Name2-fluoro-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline
SMILESCc1cc(C)c(CSc2ccc(N)c(F)c2)c(C)c1
InChIInChI=1S/C16H18FNS/c1-10-6-11(2)14(12(3)7-10)9-19-13-4-5-16(18)15(17)8-13/h4-8H,9,18H2,1-3H3
InChIKeyZFQJYEUYINJLPN-UHFFFAOYSA-N
XLogP4.63
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-fluoro-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline?
The IUPAC name of 2-fluoro-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline (CID 79140937) is 2-fluoro-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline.
What is the SMILES notation for 2-fluoro-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline?
The canonical SMILES for 2-fluoro-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline is Cc1cc(C)c(CSc2ccc(N)c(F)c2)c(C)c1.
What is the InChIKey of 2-fluoro-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline?
The InChIKey is ZFQJYEUYINJLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNS/c1-10-6-11(2)14(12(3)7-10)9-19-13-4-5-16(18)15(17)8-13/h4-8H,9,18H2,1-3H3.
What are the key properties of 2-fluoro-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline?
2-fluoro-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline has a molecular weight of 275.39 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline is sourced from PubChem (CID 79140937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).