(2R,6S)-2,6-dimethyl-N-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]oxan-4-amine

C16H28F3NO2 — CID 124856084

IUPAC(2R,6S)-2,6-dimethyl-N-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]oxan-4-amine
SMILESC[C@@H]1CC(NC[C@@H]2CCCC[C@H]2OCC(F)(F)F)C[C@H](C)O1
InChIInChI=1S/C16H28F3NO2/c1-11-7-14(8-12(2)22-11)20-9-13-5-3-4-6-15(13)21-10-16(17,18)19/h11-15,20H,3-10H2,1-2H3/t11-,12+,13-,14?,15+/m0/s1
InChIKeyFBLSKQUVMNXLMI-KDLCZHGXSA-N
MW323.40 g/mol
LogP3.67
Rot. Bonds5

About (2R,6S)-2,6-dimethyl-N-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]oxan-4-amine

(2R,6S)-2,6-dimethyl-N-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]oxan-4-amine (PubChem CID 124856084) has the molecular formula C16H28F3NO2 and a molecular weight of 323.40 g/mol. Its IUPAC name is (2R,6S)-2,6-dimethyl-N-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]oxan-4-amine.

Molecular Properties

Compound Name(2R,6S)-2,6-dimethyl-N-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]oxan-4-amine
PubChem CID124856084
Molecular FormulaC16H28F3NO2
Molecular Weight323.40 g/mol
Exact Mass323.21
IUPAC Name(2R,6S)-2,6-dimethyl-N-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]oxan-4-amine
SMILESC[C@@H]1CC(NC[C@@H]2CCCC[C@H]2OCC(F)(F)F)C[C@H](C)O1
InChIInChI=1S/C16H28F3NO2/c1-11-7-14(8-12(2)22-11)20-9-13-5-3-4-6-15(13)21-10-16(17,18)19/h11-15,20H,3-10H2,1-2H3/t11-,12+,13-,14?,15+/m0/s1
InChIKeyFBLSKQUVMNXLMI-KDLCZHGXSA-N
XLogP3.67
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2,6-dimethyl-N-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]oxan-4-amine?
The IUPAC name of (2R,6S)-2,6-dimethyl-N-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]oxan-4-amine (CID 124856084) is (2R,6S)-2,6-dimethyl-N-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]oxan-4-amine.
What is the SMILES notation for (2R,6S)-2,6-dimethyl-N-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]oxan-4-amine?
The canonical SMILES for (2R,6S)-2,6-dimethyl-N-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]oxan-4-amine is C[C@@H]1CC(NC[C@@H]2CCCC[C@H]2OCC(F)(F)F)C[C@H](C)O1.
What is the InChIKey of (2R,6S)-2,6-dimethyl-N-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]oxan-4-amine?
The InChIKey is FBLSKQUVMNXLMI-KDLCZHGXSA-N. The full InChI is InChI=1S/C16H28F3NO2/c1-11-7-14(8-12(2)22-11)20-9-13-5-3-4-6-15(13)21-10-16(17,18)19/h11-15,20H,3-10H2,1-2H3/t11-,12+,13-,14?,15+/m0/s1.
What are the key properties of (2R,6S)-2,6-dimethyl-N-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]oxan-4-amine?
(2R,6S)-2,6-dimethyl-N-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]oxan-4-amine has a molecular weight of 323.40 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2,6-dimethyl-N-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]oxan-4-amine is sourced from PubChem (CID 124856084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).