4-[2-(1-adamantyl)ethylsulfanyl]-2-fluoroaniline

C18H24FNS — CID 79129178

IUPAC4-[2-(1-adamantyl)ethylsulfanyl]-2-fluoroaniline
SMILESNc1ccc(SCCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C18H24FNS/c19-16-8-15(1-2-17(16)20)21-4-3-18-9-12-5-13(10-18)7-14(6-12)11-18/h1-2,8,12-14H,3-7,9-11,20H2
InChIKeyKVUWSBVBYBWYKN-UHFFFAOYSA-N
MW305.46 g/mol
LogP5.11
Rot. Bonds4

About 4-[2-(1-adamantyl)ethylsulfanyl]-2-fluoroaniline

4-[2-(1-adamantyl)ethylsulfanyl]-2-fluoroaniline (PubChem CID 79129178) has the molecular formula C18H24FNS and a molecular weight of 305.46 g/mol. Its IUPAC name is 4-[2-(1-adamantyl)ethylsulfanyl]-2-fluoroaniline.

Molecular Properties

Compound Name4-[2-(1-adamantyl)ethylsulfanyl]-2-fluoroaniline
PubChem CID79129178
Molecular FormulaC18H24FNS
Molecular Weight305.46 g/mol
Exact Mass305.16
IUPAC Name4-[2-(1-adamantyl)ethylsulfanyl]-2-fluoroaniline
SMILESNc1ccc(SCCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C18H24FNS/c19-16-8-15(1-2-17(16)20)21-4-3-18-9-12-5-13(10-18)7-14(6-12)11-18/h1-2,8,12-14H,3-7,9-11,20H2
InChIKeyKVUWSBVBYBWYKN-UHFFFAOYSA-N
XLogP5.11
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.46
LogP ≤ 55.11
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 4-[2-(1-adamantyl)ethylsulfanyl]-2-fluoroaniline?
The IUPAC name of 4-[2-(1-adamantyl)ethylsulfanyl]-2-fluoroaniline (CID 79129178) is 4-[2-(1-adamantyl)ethylsulfanyl]-2-fluoroaniline.
What is the SMILES notation for 4-[2-(1-adamantyl)ethylsulfanyl]-2-fluoroaniline?
The canonical SMILES for 4-[2-(1-adamantyl)ethylsulfanyl]-2-fluoroaniline is Nc1ccc(SCCC23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of 4-[2-(1-adamantyl)ethylsulfanyl]-2-fluoroaniline?
The InChIKey is KVUWSBVBYBWYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNS/c19-16-8-15(1-2-17(16)20)21-4-3-18-9-12-5-13(10-18)7-14(6-12)11-18/h1-2,8,12-14H,3-7,9-11,20H2.
What are the key properties of 4-[2-(1-adamantyl)ethylsulfanyl]-2-fluoroaniline?
4-[2-(1-adamantyl)ethylsulfanyl]-2-fluoroaniline has a molecular weight of 305.46 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-adamantyl)ethylsulfanyl]-2-fluoroaniline is sourced from PubChem (CID 79129178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).