4-(1-adamantylmethylsulfanyl)-2-fluoroaniline

C17H22FNS — CID 79130318

IUPAC4-(1-adamantylmethylsulfanyl)-2-fluoroaniline
SMILESNc1ccc(SCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C17H22FNS/c18-15-6-14(1-2-16(15)19)20-10-17-7-11-3-12(8-17)5-13(4-11)9-17/h1-2,6,11-13H,3-5,7-10,19H2
InChIKeyNGURGYXBSZUFQN-UHFFFAOYSA-N
MW291.43 g/mol
LogP4.72
Rot. Bonds3

About 4-(1-adamantylmethylsulfanyl)-2-fluoroaniline

4-(1-adamantylmethylsulfanyl)-2-fluoroaniline (PubChem CID 79130318) has the molecular formula C17H22FNS and a molecular weight of 291.43 g/mol. Its IUPAC name is 4-(1-adamantylmethylsulfanyl)-2-fluoroaniline.

Molecular Properties

Compound Name4-(1-adamantylmethylsulfanyl)-2-fluoroaniline
PubChem CID79130318
Molecular FormulaC17H22FNS
Molecular Weight291.43 g/mol
Exact Mass291.15
IUPAC Name4-(1-adamantylmethylsulfanyl)-2-fluoroaniline
SMILESNc1ccc(SCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C17H22FNS/c18-15-6-14(1-2-16(15)19)20-10-17-7-11-3-12(8-17)5-13(4-11)9-17/h1-2,6,11-13H,3-5,7-10,19H2
InChIKeyNGURGYXBSZUFQN-UHFFFAOYSA-N
XLogP4.72
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.43
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(Tricyclo[3.3.1.13,7]dec-1-ylsulfanyl)aniline
CID 269934
4-(1-Adamantylsulfonyl)aniline
CID 269930
4-[1-(4-Aminophenyl)-3,4-diphenyl-1-thienyl]aniline
CID 392992
4-[(4-Tert-butylphenyl)methylsulfanyl]-3-fluoroaniline
CID 43303679
5-Fluoro-2-(3,3,5-trimethylcyclohexyl)sulfanylaniline
CID 126493530
3-Fluoro-4-(3-phenylpropylsulfanyl)aniline
CID 43303368
4-[(3,5-Dimethylphenyl)methylsulfanyl]-3-fluoroaniline
CID 43303669
3-Fluoro-4-[(4-propan-2-ylphenyl)methylsulfanyl]aniline
CID 43303735
3-Fluoro-4-(2-phenylethylsulfanyl)aniline
CID 43303814
4-(Cyclohexylmethylsulfanyl)-3-fluoroaniline
CID 43303847
4-(2-Ethylhexylsulfanyl)-3-fluoroaniline
CID 55222614
3-Fluoro-4-(3-methylcyclohexyl)sulfanylaniline
CID 62722423

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylmethylsulfanyl)-2-fluoroaniline?
The IUPAC name of 4-(1-adamantylmethylsulfanyl)-2-fluoroaniline (CID 79130318) is 4-(1-adamantylmethylsulfanyl)-2-fluoroaniline.
What is the SMILES notation for 4-(1-adamantylmethylsulfanyl)-2-fluoroaniline?
The canonical SMILES for 4-(1-adamantylmethylsulfanyl)-2-fluoroaniline is Nc1ccc(SCC23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of 4-(1-adamantylmethylsulfanyl)-2-fluoroaniline?
The InChIKey is NGURGYXBSZUFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNS/c18-15-6-14(1-2-16(15)19)20-10-17-7-11-3-12(8-17)5-13(4-11)9-17/h1-2,6,11-13H,3-5,7-10,19H2.
What are the key properties of 4-(1-adamantylmethylsulfanyl)-2-fluoroaniline?
4-(1-adamantylmethylsulfanyl)-2-fluoroaniline has a molecular weight of 291.43 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylmethylsulfanyl)-2-fluoroaniline is sourced from PubChem (CID 79130318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).