3-fluoro-4-(3-phenylpropylsulfanyl)aniline

C15H16FNS — CID 43303368

IUPAC3-fluoro-4-(3-phenylpropylsulfanyl)aniline
SMILESNc1ccc(SCCCc2ccccc2)c(F)c1
InChIInChI=1S/C15H16FNS/c16-14-11-13(17)8-9-15(14)18-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10,17H2
InChIKeyCWBJVSJYVFCFIY-UHFFFAOYSA-N
MW261.37 g/mol
LogP4.13
Rot. Bonds5

About 3-fluoro-4-(3-phenylpropylsulfanyl)aniline

3-fluoro-4-(3-phenylpropylsulfanyl)aniline (PubChem CID 43303368) has the molecular formula C15H16FNS and a molecular weight of 261.37 g/mol. Its IUPAC name is 3-fluoro-4-(3-phenylpropylsulfanyl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(3-phenylpropylsulfanyl)aniline
PubChem CID43303368
Molecular FormulaC15H16FNS
Molecular Weight261.37 g/mol
Exact Mass261.10
IUPAC Name3-fluoro-4-(3-phenylpropylsulfanyl)aniline
SMILESNc1ccc(SCCCc2ccccc2)c(F)c1
InChIInChI=1S/C15H16FNS/c16-14-11-13(17)8-9-15(14)18-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10,17H2
InChIKeyCWBJVSJYVFCFIY-UHFFFAOYSA-N
XLogP4.13
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-phenylpropylsulfanyl)aniline?
The IUPAC name of 3-fluoro-4-(3-phenylpropylsulfanyl)aniline (CID 43303368) is 3-fluoro-4-(3-phenylpropylsulfanyl)aniline.
What is the SMILES notation for 3-fluoro-4-(3-phenylpropylsulfanyl)aniline?
The canonical SMILES for 3-fluoro-4-(3-phenylpropylsulfanyl)aniline is Nc1ccc(SCCCc2ccccc2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(3-phenylpropylsulfanyl)aniline?
The InChIKey is CWBJVSJYVFCFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNS/c16-14-11-13(17)8-9-15(14)18-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10,17H2.
What are the key properties of 3-fluoro-4-(3-phenylpropylsulfanyl)aniline?
3-fluoro-4-(3-phenylpropylsulfanyl)aniline has a molecular weight of 261.37 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-phenylpropylsulfanyl)aniline is sourced from PubChem (CID 43303368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).