[(2R,6S)-6-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxan-2-yl]methanamine

C13H20F3NO — CID 134408179

IUPAC[(2R,6S)-6-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxan-2-yl]methanamine
SMILESC/C(=C\C=C(/C)C(F)(F)F)[C@@H]1CCC[C@H](CN)O1
InChIInChI=1S/C13H20F3NO/c1-9(6-7-10(2)13(14,15)16)12-5-3-4-11(8-17)18-12/h6-7,11-12H,3-5,8,17H2,1-2H3/b9-6+,10-7+/t11-,12+/m1/s1
InChIKeySUEFSWDIWFKNIS-XBSSAXJASA-N
MW263.30 g/mol
LogP3.34
Rot. Bonds3

About [(2R,6S)-6-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxan-2-yl]methanamine

[(2R,6S)-6-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxan-2-yl]methanamine (PubChem CID 134408179) has the molecular formula C13H20F3NO and a molecular weight of 263.30 g/mol. Its IUPAC name is [(2R,6S)-6-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxan-2-yl]methanamine.

Molecular Properties

Compound Name[(2R,6S)-6-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxan-2-yl]methanamine
PubChem CID134408179
Molecular FormulaC13H20F3NO
Molecular Weight263.30 g/mol
Exact Mass263.15
IUPAC Name[(2R,6S)-6-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxan-2-yl]methanamine
SMILESC/C(=C\C=C(/C)C(F)(F)F)[C@@H]1CCC[C@H](CN)O1
InChIInChI=1S/C13H20F3NO/c1-9(6-7-10(2)13(14,15)16)12-5-3-4-11(8-17)18-12/h6-7,11-12H,3-5,8,17H2,1-2H3/b9-6+,10-7+/t11-,12+/m1/s1
InChIKeySUEFSWDIWFKNIS-XBSSAXJASA-N
XLogP3.34
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-6-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxan-2-yl]methanamine?
The IUPAC name of [(2R,6S)-6-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxan-2-yl]methanamine (CID 134408179) is [(2R,6S)-6-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxan-2-yl]methanamine.
What is the SMILES notation for [(2R,6S)-6-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxan-2-yl]methanamine?
The canonical SMILES for [(2R,6S)-6-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxan-2-yl]methanamine is C/C(=C\C=C(/C)C(F)(F)F)[C@@H]1CCC[C@H](CN)O1.
What is the InChIKey of [(2R,6S)-6-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxan-2-yl]methanamine?
The InChIKey is SUEFSWDIWFKNIS-XBSSAXJASA-N. The full InChI is InChI=1S/C13H20F3NO/c1-9(6-7-10(2)13(14,15)16)12-5-3-4-11(8-17)18-12/h6-7,11-12H,3-5,8,17H2,1-2H3/b9-6+,10-7+/t11-,12+/m1/s1.
What are the key properties of [(2R,6S)-6-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxan-2-yl]methanamine?
[(2R,6S)-6-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxan-2-yl]methanamine has a molecular weight of 263.30 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-6-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxan-2-yl]methanamine is sourced from PubChem (CID 134408179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).