N-(1-naphthalen-1-ylethyl)-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylbutan-1-amine

C23H20F7NS — CID 22327661

IUPACN-(1-naphthalen-1-ylethyl)-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylbutan-1-amine
SMILESCC(NCCCCSc1c(F)c(F)c(C(F)(F)F)c(F)c1F)c1cccc2ccccc12
InChIInChI=1S/C23H20F7NS/c1-13(15-10-6-8-14-7-2-3-9-16(14)15)31-11-4-5-12-32-22-20(26)18(24)17(23(28,29)30)19(25)21(22)27/h2-3,6-10,13,31H,4-5,11-12H2,1H3
InChIKeyFSPXGLRFXPKQGT-UHFFFAOYSA-N
MW475.47 g/mol
LogP7.64
Rot. Bonds8

About N-(1-naphthalen-1-ylethyl)-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylbutan-1-amine

N-(1-naphthalen-1-ylethyl)-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylbutan-1-amine (PubChem CID 22327661) has the molecular formula C23H20F7NS and a molecular weight of 475.47 g/mol. Its IUPAC name is N-(1-naphthalen-1-ylethyl)-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylbutan-1-amine.

Molecular Properties

Compound NameN-(1-naphthalen-1-ylethyl)-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylbutan-1-amine
PubChem CID22327661
Molecular FormulaC23H20F7NS
Molecular Weight475.47 g/mol
Exact Mass475.12
IUPAC NameN-(1-naphthalen-1-ylethyl)-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylbutan-1-amine
SMILESCC(NCCCCSc1c(F)c(F)c(C(F)(F)F)c(F)c1F)c1cccc2ccccc12
InChIInChI=1S/C23H20F7NS/c1-13(15-10-6-8-14-7-2-3-9-16(14)15)31-11-4-5-12-32-22-20(26)18(24)17(23(28,29)30)19(25)21(22)27/h2-3,6-10,13,31H,4-5,11-12H2,1H3
InChIKeyFSPXGLRFXPKQGT-UHFFFAOYSA-N
XLogP7.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.47
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-(1-naphthalen-1-ylethyl)-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylbutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-naphthalen-1-ylethyl)-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylbutan-1-amine?
The IUPAC name of N-(1-naphthalen-1-ylethyl)-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylbutan-1-amine (CID 22327661) is N-(1-naphthalen-1-ylethyl)-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylbutan-1-amine.
What is the SMILES notation for N-(1-naphthalen-1-ylethyl)-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylbutan-1-amine?
The canonical SMILES for N-(1-naphthalen-1-ylethyl)-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylbutan-1-amine is CC(NCCCCSc1c(F)c(F)c(C(F)(F)F)c(F)c1F)c1cccc2ccccc12.
What is the InChIKey of N-(1-naphthalen-1-ylethyl)-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylbutan-1-amine?
The InChIKey is FSPXGLRFXPKQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F7NS/c1-13(15-10-6-8-14-7-2-3-9-16(14)15)31-11-4-5-12-32-22-20(26)18(24)17(23(28,29)30)19(25)21(22)27/h2-3,6-10,13,31H,4-5,11-12H2,1H3.
What are the key properties of N-(1-naphthalen-1-ylethyl)-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylbutan-1-amine?
N-(1-naphthalen-1-ylethyl)-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylbutan-1-amine has a molecular weight of 475.47 g/mol, XLogP of 7.64, 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-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylbutan-1-amine is sourced from PubChem (CID 22327661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).