1-(4-fluorophenyl)-4-naphthalen-2-ylsulfanylbutan-1-amine

C20H20FNS — CID 15181352

IUPAC1-(4-fluorophenyl)-4-naphthalen-2-ylsulfanylbutan-1-amine
SMILESNC(CCCSc1ccc2ccccc2c1)c1ccc(F)cc1
InChIInChI=1S/C20H20FNS/c21-18-10-7-16(8-11-18)20(22)6-3-13-23-19-12-9-15-4-1-2-5-17(15)14-19/h1-2,4-5,7-12,14,20H,3,6,13,22H2
InChIKeyPEJIFNQMBPOGAX-UHFFFAOYSA-N
MW325.45 g/mol
LogP5.55
Rot. Bonds6

About 1-(4-fluorophenyl)-4-naphthalen-2-ylsulfanylbutan-1-amine

1-(4-fluorophenyl)-4-naphthalen-2-ylsulfanylbutan-1-amine (PubChem CID 15181352) has the molecular formula C20H20FNS and a molecular weight of 325.45 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-naphthalen-2-ylsulfanylbutan-1-amine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-naphthalen-2-ylsulfanylbutan-1-amine
PubChem CID15181352
Molecular FormulaC20H20FNS
Molecular Weight325.45 g/mol
Exact Mass325.13
IUPAC Name1-(4-fluorophenyl)-4-naphthalen-2-ylsulfanylbutan-1-amine
SMILESNC(CCCSc1ccc2ccccc2c1)c1ccc(F)cc1
InChIInChI=1S/C20H20FNS/c21-18-10-7-16(8-11-18)20(22)6-3-13-23-19-12-9-15-4-1-2-5-17(15)14-19/h1-2,4-5,7-12,14,20H,3,6,13,22H2
InChIKeyPEJIFNQMBPOGAX-UHFFFAOYSA-N
XLogP5.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.45
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-naphthalen-2-ylsulfanylbutan-1-amine?
The IUPAC name of 1-(4-fluorophenyl)-4-naphthalen-2-ylsulfanylbutan-1-amine (CID 15181352) is 1-(4-fluorophenyl)-4-naphthalen-2-ylsulfanylbutan-1-amine.
What is the SMILES notation for 1-(4-fluorophenyl)-4-naphthalen-2-ylsulfanylbutan-1-amine?
The canonical SMILES for 1-(4-fluorophenyl)-4-naphthalen-2-ylsulfanylbutan-1-amine is NC(CCCSc1ccc2ccccc2c1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-naphthalen-2-ylsulfanylbutan-1-amine?
The InChIKey is PEJIFNQMBPOGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNS/c21-18-10-7-16(8-11-18)20(22)6-3-13-23-19-12-9-15-4-1-2-5-17(15)14-19/h1-2,4-5,7-12,14,20H,3,6,13,22H2.
What are the key properties of 1-(4-fluorophenyl)-4-naphthalen-2-ylsulfanylbutan-1-amine?
1-(4-fluorophenyl)-4-naphthalen-2-ylsulfanylbutan-1-amine has a molecular weight of 325.45 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-naphthalen-2-ylsulfanylbutan-1-amine is sourced from PubChem (CID 15181352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).