(2R)-1-[(E)-4,4,4-trifluoro-3-methylbut-2-enoxy]but-3-en-2-ol

C9H13F3O2 — CID 88987836

IUPAC(2R)-1-[(E)-4,4,4-trifluoro-3-methylbut-2-enoxy]but-3-en-2-ol
SMILESC=C[C@@H](O)COC/C=C(\C)C(F)(F)F
InChIInChI=1S/C9H13F3O2/c1-3-8(13)6-14-5-4-7(2)9(10,11)12/h3-4,8,13H,1,5-6H2,2H3/b7-4+/t8-/m1/s1
InChIKeyXFWJTNZRAHWNCS-RXLGXGPVSA-N
MW210.19 g/mol
LogP2.06
Rot. Bonds5

About (2R)-1-[(E)-4,4,4-trifluoro-3-methylbut-2-enoxy]but-3-en-2-ol

(2R)-1-[(E)-4,4,4-trifluoro-3-methylbut-2-enoxy]but-3-en-2-ol (PubChem CID 88987836) has the molecular formula C9H13F3O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is (2R)-1-[(E)-4,4,4-trifluoro-3-methylbut-2-enoxy]but-3-en-2-ol.

Molecular Properties

Compound Name(2R)-1-[(E)-4,4,4-trifluoro-3-methylbut-2-enoxy]but-3-en-2-ol
PubChem CID88987836
Molecular FormulaC9H13F3O2
Molecular Weight210.19 g/mol
Exact Mass210.09
IUPAC Name(2R)-1-[(E)-4,4,4-trifluoro-3-methylbut-2-enoxy]but-3-en-2-ol
SMILESC=C[C@@H](O)COC/C=C(\C)C(F)(F)F
InChIInChI=1S/C9H13F3O2/c1-3-8(13)6-14-5-4-7(2)9(10,11)12/h3-4,8,13H,1,5-6H2,2H3/b7-4+/t8-/m1/s1
InChIKeyXFWJTNZRAHWNCS-RXLGXGPVSA-N
XLogP2.06
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(E)-4,4,4-trifluoro-3-methylbut-2-enoxy]but-3-en-2-ol?
The IUPAC name of (2R)-1-[(E)-4,4,4-trifluoro-3-methylbut-2-enoxy]but-3-en-2-ol (CID 88987836) is (2R)-1-[(E)-4,4,4-trifluoro-3-methylbut-2-enoxy]but-3-en-2-ol.
What is the SMILES notation for (2R)-1-[(E)-4,4,4-trifluoro-3-methylbut-2-enoxy]but-3-en-2-ol?
The canonical SMILES for (2R)-1-[(E)-4,4,4-trifluoro-3-methylbut-2-enoxy]but-3-en-2-ol is C=C[C@@H](O)COC/C=C(\C)C(F)(F)F.
What is the InChIKey of (2R)-1-[(E)-4,4,4-trifluoro-3-methylbut-2-enoxy]but-3-en-2-ol?
The InChIKey is XFWJTNZRAHWNCS-RXLGXGPVSA-N. The full InChI is InChI=1S/C9H13F3O2/c1-3-8(13)6-14-5-4-7(2)9(10,11)12/h3-4,8,13H,1,5-6H2,2H3/b7-4+/t8-/m1/s1.
What are the key properties of (2R)-1-[(E)-4,4,4-trifluoro-3-methylbut-2-enoxy]but-3-en-2-ol?
(2R)-1-[(E)-4,4,4-trifluoro-3-methylbut-2-enoxy]but-3-en-2-ol has a molecular weight of 210.19 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(E)-4,4,4-trifluoro-3-methylbut-2-enoxy]but-3-en-2-ol is sourced from PubChem (CID 88987836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).