N-[5-tert-butyl-2-methyl-3-(2,4,6-trifluorophenyl)phenyl]cyclooctanamine

C25H32F3N — CID 144527204

IUPACN-[5-tert-butyl-2-methyl-3-(2,4,6-trifluorophenyl)phenyl]cyclooctanamine
SMILESCc1c(NC2CCCCCCC2)cc(C(C)(C)C)cc1-c1c(F)cc(F)cc1F
InChIInChI=1S/C25H32F3N/c1-16-20(24-21(27)14-18(26)15-22(24)28)12-17(25(2,3)4)13-23(16)29-19-10-8-6-5-7-9-11-19/h12-15,19,29H,5-11H2,1-4H3
InChIKeyFDIQLXXXZTXYCZ-UHFFFAOYSA-N
MW403.53 g/mol
LogP7.90
Rot. Bonds3

About N-[5-tert-butyl-2-methyl-3-(2,4,6-trifluorophenyl)phenyl]cyclooctanamine

N-[5-tert-butyl-2-methyl-3-(2,4,6-trifluorophenyl)phenyl]cyclooctanamine (PubChem CID 144527204) has the molecular formula C25H32F3N and a molecular weight of 403.53 g/mol. Its IUPAC name is N-[5-tert-butyl-2-methyl-3-(2,4,6-trifluorophenyl)phenyl]cyclooctanamine.

Molecular Properties

Compound NameN-[5-tert-butyl-2-methyl-3-(2,4,6-trifluorophenyl)phenyl]cyclooctanamine
PubChem CID144527204
Molecular FormulaC25H32F3N
Molecular Weight403.53 g/mol
Exact Mass403.25
IUPAC NameN-[5-tert-butyl-2-methyl-3-(2,4,6-trifluorophenyl)phenyl]cyclooctanamine
SMILESCc1c(NC2CCCCCCC2)cc(C(C)(C)C)cc1-c1c(F)cc(F)cc1F
InChIInChI=1S/C25H32F3N/c1-16-20(24-21(27)14-18(26)15-22(24)28)12-17(25(2,3)4)13-23(16)29-19-10-8-6-5-7-9-11-19/h12-15,19,29H,5-11H2,1-4H3
InChIKeyFDIQLXXXZTXYCZ-UHFFFAOYSA-N
XLogP7.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-2-methyl-3-(2,4,6-trifluorophenyl)phenyl]cyclooctanamine?
The IUPAC name of N-[5-tert-butyl-2-methyl-3-(2,4,6-trifluorophenyl)phenyl]cyclooctanamine (CID 144527204) is N-[5-tert-butyl-2-methyl-3-(2,4,6-trifluorophenyl)phenyl]cyclooctanamine.
What is the SMILES notation for N-[5-tert-butyl-2-methyl-3-(2,4,6-trifluorophenyl)phenyl]cyclooctanamine?
The canonical SMILES for N-[5-tert-butyl-2-methyl-3-(2,4,6-trifluorophenyl)phenyl]cyclooctanamine is Cc1c(NC2CCCCCCC2)cc(C(C)(C)C)cc1-c1c(F)cc(F)cc1F.
What is the InChIKey of N-[5-tert-butyl-2-methyl-3-(2,4,6-trifluorophenyl)phenyl]cyclooctanamine?
The InChIKey is FDIQLXXXZTXYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N/c1-16-20(24-21(27)14-18(26)15-22(24)28)12-17(25(2,3)4)13-23(16)29-19-10-8-6-5-7-9-11-19/h12-15,19,29H,5-11H2,1-4H3.
What are the key properties of N-[5-tert-butyl-2-methyl-3-(2,4,6-trifluorophenyl)phenyl]cyclooctanamine?
N-[5-tert-butyl-2-methyl-3-(2,4,6-trifluorophenyl)phenyl]cyclooctanamine has a molecular weight of 403.53 g/mol, XLogP of 7.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-2-methyl-3-(2,4,6-trifluorophenyl)phenyl]cyclooctanamine is sourced from PubChem (CID 144527204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).