cycloocten-1-yl-[4-(trifluoromethyl)cyclohexyl]methanamine

C16H26F3N — CID 106656568

IUPACcycloocten-1-yl-[4-(trifluoromethyl)cyclohexyl]methanamine
SMILESNC(C1=CCCCCCC1)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C16H26F3N/c17-16(18,19)14-10-8-13(9-11-14)15(20)12-6-4-2-1-3-5-7-12/h6,13-15H,1-5,7-11,20H2
InChIKeyOKNFHSUNTVNXJF-UHFFFAOYSA-N
MW289.39 g/mol
LogP4.96
Rot. Bonds2

About cycloocten-1-yl-[4-(trifluoromethyl)cyclohexyl]methanamine

cycloocten-1-yl-[4-(trifluoromethyl)cyclohexyl]methanamine (PubChem CID 106656568) has the molecular formula C16H26F3N and a molecular weight of 289.39 g/mol. Its IUPAC name is cycloocten-1-yl-[4-(trifluoromethyl)cyclohexyl]methanamine.

Molecular Properties

Compound Namecycloocten-1-yl-[4-(trifluoromethyl)cyclohexyl]methanamine
PubChem CID106656568
Molecular FormulaC16H26F3N
Molecular Weight289.39 g/mol
Exact Mass289.20
IUPAC Namecycloocten-1-yl-[4-(trifluoromethyl)cyclohexyl]methanamine
SMILESNC(C1=CCCCCCC1)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C16H26F3N/c17-16(18,19)14-10-8-13(9-11-14)15(20)12-6-4-2-1-3-5-7-12/h6,13-15H,1-5,7-11,20H2
InChIKeyOKNFHSUNTVNXJF-UHFFFAOYSA-N
XLogP4.96
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.39
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cycloocten-1-yl-[4-(trifluoromethyl)cyclohexyl]methanamine?
The IUPAC name of cycloocten-1-yl-[4-(trifluoromethyl)cyclohexyl]methanamine (CID 106656568) is cycloocten-1-yl-[4-(trifluoromethyl)cyclohexyl]methanamine.
What is the SMILES notation for cycloocten-1-yl-[4-(trifluoromethyl)cyclohexyl]methanamine?
The canonical SMILES for cycloocten-1-yl-[4-(trifluoromethyl)cyclohexyl]methanamine is NC(C1=CCCCCCC1)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of cycloocten-1-yl-[4-(trifluoromethyl)cyclohexyl]methanamine?
The InChIKey is OKNFHSUNTVNXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3N/c17-16(18,19)14-10-8-13(9-11-14)15(20)12-6-4-2-1-3-5-7-12/h6,13-15H,1-5,7-11,20H2.
What are the key properties of cycloocten-1-yl-[4-(trifluoromethyl)cyclohexyl]methanamine?
cycloocten-1-yl-[4-(trifluoromethyl)cyclohexyl]methanamine has a molecular weight of 289.39 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cycloocten-1-yl-[4-(trifluoromethyl)cyclohexyl]methanamine is sourced from PubChem (CID 106656568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).