4-(cyclohexylmethylsulfanyl)-3-fluoroaniline

C13H18FNS — CID 43303847

IUPAC4-(cyclohexylmethylsulfanyl)-3-fluoroaniline
SMILESNc1ccc(SCC2CCCCC2)c(F)c1
InChIInChI=1S/C13H18FNS/c14-12-8-11(15)6-7-13(12)16-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9,15H2
InChIKeyLGQJOLNULHWEKA-UHFFFAOYSA-N
MW239.36 g/mol
LogP4.08
Rot. Bonds3

About 4-(cyclohexylmethylsulfanyl)-3-fluoroaniline

4-(cyclohexylmethylsulfanyl)-3-fluoroaniline (PubChem CID 43303847) has the molecular formula C13H18FNS and a molecular weight of 239.36 g/mol. Its IUPAC name is 4-(cyclohexylmethylsulfanyl)-3-fluoroaniline.

Molecular Properties

Compound Name4-(cyclohexylmethylsulfanyl)-3-fluoroaniline
PubChem CID43303847
Molecular FormulaC13H18FNS
Molecular Weight239.36 g/mol
Exact Mass239.11
IUPAC Name4-(cyclohexylmethylsulfanyl)-3-fluoroaniline
SMILESNc1ccc(SCC2CCCCC2)c(F)c1
InChIInChI=1S/C13H18FNS/c14-12-8-11(15)6-7-13(12)16-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9,15H2
InChIKeyLGQJOLNULHWEKA-UHFFFAOYSA-N
XLogP4.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 54.08
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-(cyclohexylmethylsulfanyl)-3-fluoroaniline?
The IUPAC name of 4-(cyclohexylmethylsulfanyl)-3-fluoroaniline (CID 43303847) is 4-(cyclohexylmethylsulfanyl)-3-fluoroaniline.
What is the SMILES notation for 4-(cyclohexylmethylsulfanyl)-3-fluoroaniline?
The canonical SMILES for 4-(cyclohexylmethylsulfanyl)-3-fluoroaniline is Nc1ccc(SCC2CCCCC2)c(F)c1.
What is the InChIKey of 4-(cyclohexylmethylsulfanyl)-3-fluoroaniline?
The InChIKey is LGQJOLNULHWEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNS/c14-12-8-11(15)6-7-13(12)16-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9,15H2.
What are the key properties of 4-(cyclohexylmethylsulfanyl)-3-fluoroaniline?
4-(cyclohexylmethylsulfanyl)-3-fluoroaniline has a molecular weight of 239.36 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethylsulfanyl)-3-fluoroaniline is sourced from PubChem (CID 43303847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).