2-[1-[4-(2-fluorophenyl)phenyl]propylsulfanyl]aniline

C21H20FNS — CID 2741181

IUPAC2-[1-[4-(2-fluorophenyl)phenyl]propylsulfanyl]aniline
SMILESCCC(Sc1ccccc1N)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C21H20FNS/c1-2-20(24-21-10-6-5-9-19(21)23)16-13-11-15(12-14-16)17-7-3-4-8-18(17)22/h3-14,20H,2,23H2,1H3
InChIKeyBNTWFHOMTDRSQJ-UHFFFAOYSA-N
MW337.46 g/mol
LogP6.32
Rot. Bonds5

About 2-[1-[4-(2-fluorophenyl)phenyl]propylsulfanyl]aniline

2-[1-[4-(2-fluorophenyl)phenyl]propylsulfanyl]aniline (PubChem CID 2741181) has the molecular formula C21H20FNS and a molecular weight of 337.46 g/mol. Its IUPAC name is 2-[1-[4-(2-fluorophenyl)phenyl]propylsulfanyl]aniline.

Molecular Properties

Compound Name2-[1-[4-(2-fluorophenyl)phenyl]propylsulfanyl]aniline
PubChem CID2741181
Molecular FormulaC21H20FNS
Molecular Weight337.46 g/mol
Exact Mass337.13
IUPAC Name2-[1-[4-(2-fluorophenyl)phenyl]propylsulfanyl]aniline
SMILESCCC(Sc1ccccc1N)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C21H20FNS/c1-2-20(24-21-10-6-5-9-19(21)23)16-13-11-15(12-14-16)17-7-3-4-8-18(17)22/h3-14,20H,2,23H2,1H3
InChIKeyBNTWFHOMTDRSQJ-UHFFFAOYSA-N
XLogP6.32
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.46
LogP ≤ 56.32
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-[1-[4-(2-fluorophenyl)phenyl]propylsulfanyl]aniline?
The IUPAC name of 2-[1-[4-(2-fluorophenyl)phenyl]propylsulfanyl]aniline (CID 2741181) is 2-[1-[4-(2-fluorophenyl)phenyl]propylsulfanyl]aniline.
What is the SMILES notation for 2-[1-[4-(2-fluorophenyl)phenyl]propylsulfanyl]aniline?
The canonical SMILES for 2-[1-[4-(2-fluorophenyl)phenyl]propylsulfanyl]aniline is CCC(Sc1ccccc1N)c1ccc(-c2ccccc2F)cc1.
What is the InChIKey of 2-[1-[4-(2-fluorophenyl)phenyl]propylsulfanyl]aniline?
The InChIKey is BNTWFHOMTDRSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNS/c1-2-20(24-21-10-6-5-9-19(21)23)16-13-11-15(12-14-16)17-7-3-4-8-18(17)22/h3-14,20H,2,23H2,1H3.
What are the key properties of 2-[1-[4-(2-fluorophenyl)phenyl]propylsulfanyl]aniline?
2-[1-[4-(2-fluorophenyl)phenyl]propylsulfanyl]aniline has a molecular weight of 337.46 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2-fluorophenyl)phenyl]propylsulfanyl]aniline is sourced from PubChem (CID 2741181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).