2-[6-(4-tert-butylcyclohexyl)oxy-5-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]propan-2-amine

C30H36F3NO2 — CID 67414692

IUPAC2-[6-(4-tert-butylcyclohexyl)oxy-5-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]propan-2-amine
SMILESCC(C)(N)c1ccc2c(-c3ccc(OC(F)(F)F)cc3)c(OC3CCC(C(C)(C)C)CC3)ccc2c1
InChIInChI=1S/C30H36F3NO2/c1-28(2,3)21-9-14-23(15-10-21)35-26-17-8-20-18-22(29(4,5)34)11-16-25(20)27(26)19-6-12-24(13-7-19)36-30(31,32)33/h6-8,11-13,16-18,21,23H,9-10,14-15,34H2,1-5H3
InChIKeyIGNRQEMLNJNDJG-UHFFFAOYSA-N
MW499.62 g/mol
LogP8.58
Rot. Bonds5

About 2-[6-(4-tert-butylcyclohexyl)oxy-5-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]propan-2-amine

2-[6-(4-tert-butylcyclohexyl)oxy-5-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]propan-2-amine (PubChem CID 67414692) has the molecular formula C30H36F3NO2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 2-[6-(4-tert-butylcyclohexyl)oxy-5-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]propan-2-amine.

Molecular Properties

Compound Name2-[6-(4-tert-butylcyclohexyl)oxy-5-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]propan-2-amine
PubChem CID67414692
Molecular FormulaC30H36F3NO2
Molecular Weight499.62 g/mol
Exact Mass499.27
IUPAC Name2-[6-(4-tert-butylcyclohexyl)oxy-5-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]propan-2-amine
SMILESCC(C)(N)c1ccc2c(-c3ccc(OC(F)(F)F)cc3)c(OC3CCC(C(C)(C)C)CC3)ccc2c1
InChIInChI=1S/C30H36F3NO2/c1-28(2,3)21-9-14-23(15-10-21)35-26-17-8-20-18-22(29(4,5)34)11-16-25(20)27(26)19-6-12-24(13-7-19)36-30(31,32)33/h6-8,11-13,16-18,21,23H,9-10,14-15,34H2,1-5H3
InChIKeyIGNRQEMLNJNDJG-UHFFFAOYSA-N
XLogP8.58
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-tert-butylcyclohexyl)oxy-5-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]propan-2-amine?
The IUPAC name of 2-[6-(4-tert-butylcyclohexyl)oxy-5-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]propan-2-amine (CID 67414692) is 2-[6-(4-tert-butylcyclohexyl)oxy-5-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]propan-2-amine.
What is the SMILES notation for 2-[6-(4-tert-butylcyclohexyl)oxy-5-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]propan-2-amine?
The canonical SMILES for 2-[6-(4-tert-butylcyclohexyl)oxy-5-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]propan-2-amine is CC(C)(N)c1ccc2c(-c3ccc(OC(F)(F)F)cc3)c(OC3CCC(C(C)(C)C)CC3)ccc2c1.
What is the InChIKey of 2-[6-(4-tert-butylcyclohexyl)oxy-5-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]propan-2-amine?
The InChIKey is IGNRQEMLNJNDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3NO2/c1-28(2,3)21-9-14-23(15-10-21)35-26-17-8-20-18-22(29(4,5)34)11-16-25(20)27(26)19-6-12-24(13-7-19)36-30(31,32)33/h6-8,11-13,16-18,21,23H,9-10,14-15,34H2,1-5H3.
What are the key properties of 2-[6-(4-tert-butylcyclohexyl)oxy-5-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]propan-2-amine?
2-[6-(4-tert-butylcyclohexyl)oxy-5-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]propan-2-amine has a molecular weight of 499.62 g/mol, XLogP of 8.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-tert-butylcyclohexyl)oxy-5-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]propan-2-amine is sourced from PubChem (CID 67414692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).