(1S)-1-[(2E,4aR)-2-[(2Z)-penta-2,4-dienylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-1-yl]-2,2,2-trifluoroethanol

C17H19F3O — CID 89297435

IUPAC(1S)-1-[(2E,4aR)-2-[(2Z)-penta-2,4-dienylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-1-yl]-2,2,2-trifluoroethanol
SMILESC=C/C=C\C=C1/CC[C@H]2CCC=CC2=C1[C@H](O)C(F)(F)F
InChIInChI=1S/C17H19F3O/c1-2-3-4-8-13-11-10-12-7-5-6-9-14(12)15(13)16(21)17(18,19)20/h2-4,6,8-9,12,16,21H,1,5,7,10-11H2/b4-3-,13-8+/t12-,16+/m1/s1
InChIKeyDMFHAUBQQUZSSS-MBWJORKFSA-N
MW296.33 g/mol
LogP4.63
Rot. Bonds3

About (1S)-1-[(2E,4aR)-2-[(2Z)-penta-2,4-dienylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-1-yl]-2,2,2-trifluoroethanol

(1S)-1-[(2E,4aR)-2-[(2Z)-penta-2,4-dienylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-1-yl]-2,2,2-trifluoroethanol (PubChem CID 89297435) has the molecular formula C17H19F3O and a molecular weight of 296.33 g/mol. Its IUPAC name is (1S)-1-[(2E,4aR)-2-[(2Z)-penta-2,4-dienylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-1-yl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name(1S)-1-[(2E,4aR)-2-[(2Z)-penta-2,4-dienylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-1-yl]-2,2,2-trifluoroethanol
PubChem CID89297435
Molecular FormulaC17H19F3O
Molecular Weight296.33 g/mol
Exact Mass296.14
IUPAC Name(1S)-1-[(2E,4aR)-2-[(2Z)-penta-2,4-dienylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-1-yl]-2,2,2-trifluoroethanol
SMILESC=C/C=C\C=C1/CC[C@H]2CCC=CC2=C1[C@H](O)C(F)(F)F
InChIInChI=1S/C17H19F3O/c1-2-3-4-8-13-11-10-12-7-5-6-9-14(12)15(13)16(21)17(18,19)20/h2-4,6,8-9,12,16,21H,1,5,7,10-11H2/b4-3-,13-8+/t12-,16+/m1/s1
InChIKeyDMFHAUBQQUZSSS-MBWJORKFSA-N
XLogP4.63
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2E,4aR)-2-[(2Z)-penta-2,4-dienylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-1-yl]-2,2,2-trifluoroethanol?
The IUPAC name of (1S)-1-[(2E,4aR)-2-[(2Z)-penta-2,4-dienylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-1-yl]-2,2,2-trifluoroethanol (CID 89297435) is (1S)-1-[(2E,4aR)-2-[(2Z)-penta-2,4-dienylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-1-yl]-2,2,2-trifluoroethanol.
What is the SMILES notation for (1S)-1-[(2E,4aR)-2-[(2Z)-penta-2,4-dienylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-1-yl]-2,2,2-trifluoroethanol?
The canonical SMILES for (1S)-1-[(2E,4aR)-2-[(2Z)-penta-2,4-dienylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-1-yl]-2,2,2-trifluoroethanol is C=C/C=C\C=C1/CC[C@H]2CCC=CC2=C1[C@H](O)C(F)(F)F.
What is the InChIKey of (1S)-1-[(2E,4aR)-2-[(2Z)-penta-2,4-dienylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-1-yl]-2,2,2-trifluoroethanol?
The InChIKey is DMFHAUBQQUZSSS-MBWJORKFSA-N. The full InChI is InChI=1S/C17H19F3O/c1-2-3-4-8-13-11-10-12-7-5-6-9-14(12)15(13)16(21)17(18,19)20/h2-4,6,8-9,12,16,21H,1,5,7,10-11H2/b4-3-,13-8+/t12-,16+/m1/s1.
What are the key properties of (1S)-1-[(2E,4aR)-2-[(2Z)-penta-2,4-dienylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-1-yl]-2,2,2-trifluoroethanol?
(1S)-1-[(2E,4aR)-2-[(2Z)-penta-2,4-dienylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-1-yl]-2,2,2-trifluoroethanol has a molecular weight of 296.33 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2E,4aR)-2-[(2Z)-penta-2,4-dienylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-1-yl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 89297435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).