N-(1-naphthalen-1-ylethyl)-7-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylheptan-1-amine

C26H26F7NS — CID 22327643

IUPACN-(1-naphthalen-1-ylethyl)-7-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylheptan-1-amine
SMILESCC(NCCCCCCCSc1c(F)c(F)c(C(F)(F)F)c(F)c1F)c1cccc2ccccc12
InChIInChI=1S/C26H26F7NS/c1-16(18-13-9-11-17-10-5-6-12-19(17)18)34-14-7-3-2-4-8-15-35-25-23(29)21(27)20(26(31,32)33)22(28)24(25)30/h5-6,9-13,16,34H,2-4,7-8,14-15H2,1H3
InChIKeyMAOJLIIVRVDDET-UHFFFAOYSA-N
MW517.55 g/mol
LogP8.81
Rot. Bonds11

About N-(1-naphthalen-1-ylethyl)-7-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylheptan-1-amine

N-(1-naphthalen-1-ylethyl)-7-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylheptan-1-amine (PubChem CID 22327643) has the molecular formula C26H26F7NS and a molecular weight of 517.55 g/mol. Its IUPAC name is N-(1-naphthalen-1-ylethyl)-7-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylheptan-1-amine.

Molecular Properties

Compound NameN-(1-naphthalen-1-ylethyl)-7-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylheptan-1-amine
PubChem CID22327643
Molecular FormulaC26H26F7NS
Molecular Weight517.55 g/mol
Exact Mass517.17
IUPAC NameN-(1-naphthalen-1-ylethyl)-7-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylheptan-1-amine
SMILESCC(NCCCCCCCSc1c(F)c(F)c(C(F)(F)F)c(F)c1F)c1cccc2ccccc12
InChIInChI=1S/C26H26F7NS/c1-16(18-13-9-11-17-10-5-6-12-19(17)18)34-14-7-3-2-4-8-15-35-25-23(29)21(27)20(26(31,32)33)22(28)24(25)30/h5-6,9-13,16,34H,2-4,7-8,14-15H2,1H3
InChIKeyMAOJLIIVRVDDET-UHFFFAOYSA-N
XLogP8.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.55
LogP ≤ 58.81
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-naphthalen-1-ylethyl)-7-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylheptan-1-amine?
The IUPAC name of N-(1-naphthalen-1-ylethyl)-7-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylheptan-1-amine (CID 22327643) is N-(1-naphthalen-1-ylethyl)-7-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylheptan-1-amine.
What is the SMILES notation for N-(1-naphthalen-1-ylethyl)-7-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylheptan-1-amine?
The canonical SMILES for N-(1-naphthalen-1-ylethyl)-7-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylheptan-1-amine is CC(NCCCCCCCSc1c(F)c(F)c(C(F)(F)F)c(F)c1F)c1cccc2ccccc12.
What is the InChIKey of N-(1-naphthalen-1-ylethyl)-7-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylheptan-1-amine?
The InChIKey is MAOJLIIVRVDDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F7NS/c1-16(18-13-9-11-17-10-5-6-12-19(17)18)34-14-7-3-2-4-8-15-35-25-23(29)21(27)20(26(31,32)33)22(28)24(25)30/h5-6,9-13,16,34H,2-4,7-8,14-15H2,1H3.
What are the key properties of N-(1-naphthalen-1-ylethyl)-7-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylheptan-1-amine?
N-(1-naphthalen-1-ylethyl)-7-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylheptan-1-amine has a molecular weight of 517.55 g/mol, XLogP of 8.81, 11 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)-7-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylheptan-1-amine is sourced from PubChem (CID 22327643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).