N-octan-2-yl-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine

C16H30F3NO — CID 43748975

IUPACN-octan-2-yl-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
SMILESCCCCCCC(C)NC1CCCC(OCC(F)(F)F)C1
InChIInChI=1S/C16H30F3NO/c1-3-4-5-6-8-13(2)20-14-9-7-10-15(11-14)21-12-16(17,18)19/h13-15,20H,3-12H2,1-2H3
InChIKeyRAKSIRAWNGHQCE-UHFFFAOYSA-N
MW309.42 g/mol
LogP4.82
Rot. Bonds9

About N-octan-2-yl-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine

N-octan-2-yl-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine (PubChem CID 43748975) has the molecular formula C16H30F3NO and a molecular weight of 309.42 g/mol. Its IUPAC name is N-octan-2-yl-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine.

Molecular Properties

Compound NameN-octan-2-yl-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
PubChem CID43748975
Molecular FormulaC16H30F3NO
Molecular Weight309.42 g/mol
Exact Mass309.23
IUPAC NameN-octan-2-yl-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
SMILESCCCCCCC(C)NC1CCCC(OCC(F)(F)F)C1
InChIInChI=1S/C16H30F3NO/c1-3-4-5-6-8-13(2)20-14-9-7-10-15(11-14)21-12-16(17,18)19/h13-15,20H,3-12H2,1-2H3
InChIKeyRAKSIRAWNGHQCE-UHFFFAOYSA-N
XLogP4.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-octan-2-yl-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
The IUPAC name of N-octan-2-yl-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine (CID 43748975) is N-octan-2-yl-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine.
What is the SMILES notation for N-octan-2-yl-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
The canonical SMILES for N-octan-2-yl-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine is CCCCCCC(C)NC1CCCC(OCC(F)(F)F)C1.
What is the InChIKey of N-octan-2-yl-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
The InChIKey is RAKSIRAWNGHQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3NO/c1-3-4-5-6-8-13(2)20-14-9-7-10-15(11-14)21-12-16(17,18)19/h13-15,20H,3-12H2,1-2H3.
What are the key properties of N-octan-2-yl-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
N-octan-2-yl-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine has a molecular weight of 309.42 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-octan-2-yl-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine is sourced from PubChem (CID 43748975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).