N-(1-naphthalen-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbutan-1-amine

C23H24F3NS — CID 22708469

IUPACN-(1-naphthalen-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbutan-1-amine
SMILESCC(NCCCCSc1cccc(C(F)(F)F)c1)c1cccc2ccccc12
InChIInChI=1S/C23H24F3NS/c1-17(21-13-6-9-18-8-2-3-12-22(18)21)27-14-4-5-15-28-20-11-7-10-19(16-20)23(24,25)26/h2-3,6-13,16-17,27H,4-5,14-15H2,1H3
InChIKeyHCZHXCWSTZYCKR-UHFFFAOYSA-N
MW403.51 g/mol
LogP7.08
Rot. Bonds8

About N-(1-naphthalen-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbutan-1-amine

N-(1-naphthalen-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbutan-1-amine (PubChem CID 22708469) has the molecular formula C23H24F3NS and a molecular weight of 403.51 g/mol. Its IUPAC name is N-(1-naphthalen-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbutan-1-amine.

Molecular Properties

Compound NameN-(1-naphthalen-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbutan-1-amine
PubChem CID22708469
Molecular FormulaC23H24F3NS
Molecular Weight403.51 g/mol
Exact Mass403.16
IUPAC NameN-(1-naphthalen-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbutan-1-amine
SMILESCC(NCCCCSc1cccc(C(F)(F)F)c1)c1cccc2ccccc12
InChIInChI=1S/C23H24F3NS/c1-17(21-13-6-9-18-8-2-3-12-22(18)21)27-14-4-5-15-28-20-11-7-10-19(16-20)23(24,25)26/h2-3,6-13,16-17,27H,4-5,14-15H2,1H3
InChIKeyHCZHXCWSTZYCKR-UHFFFAOYSA-N
XLogP7.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 57.08
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 N-(1-naphthalen-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbutan-1-amine?
The IUPAC name of N-(1-naphthalen-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbutan-1-amine (CID 22708469) is N-(1-naphthalen-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbutan-1-amine.
What is the SMILES notation for N-(1-naphthalen-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbutan-1-amine?
The canonical SMILES for N-(1-naphthalen-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbutan-1-amine is CC(NCCCCSc1cccc(C(F)(F)F)c1)c1cccc2ccccc12.
What is the InChIKey of N-(1-naphthalen-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbutan-1-amine?
The InChIKey is HCZHXCWSTZYCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NS/c1-17(21-13-6-9-18-8-2-3-12-22(18)21)27-14-4-5-15-28-20-11-7-10-19(16-20)23(24,25)26/h2-3,6-13,16-17,27H,4-5,14-15H2,1H3.
What are the key properties of N-(1-naphthalen-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbutan-1-amine?
N-(1-naphthalen-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbutan-1-amine has a molecular weight of 403.51 g/mol, XLogP of 7.08, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-naphthalen-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbutan-1-amine is sourced from PubChem (CID 22708469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).