(E)-3-[(2R,3R)-3-(3,3,3-trifluoropropyl)oxiran-2-yl]prop-2-enal

C8H9F3O2 — CID 22845979

IUPAC(E)-3-[(2R,3R)-3-(3,3,3-trifluoropropyl)oxiran-2-yl]prop-2-enal
SMILESO=C/C=C/[C@H]1O[C@@H]1CCC(F)(F)F
InChIInChI=1S/C8H9F3O2/c9-8(10,11)4-3-7-6(13-7)2-1-5-12/h1-2,5-7H,3-4H2/b2-1+/t6-,7-/m1/s1
InChIKeyHRTFEROMHXEGME-LJSRPMLZSA-N
MW194.15 g/mol
LogP1.85
Rot. Bonds4

About (E)-3-[(2R,3R)-3-(3,3,3-trifluoropropyl)oxiran-2-yl]prop-2-enal

(E)-3-[(2R,3R)-3-(3,3,3-trifluoropropyl)oxiran-2-yl]prop-2-enal (PubChem CID 22845979) has the molecular formula C8H9F3O2 and a molecular weight of 194.15 g/mol. Its IUPAC name is (E)-3-[(2R,3R)-3-(3,3,3-trifluoropropyl)oxiran-2-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[(2R,3R)-3-(3,3,3-trifluoropropyl)oxiran-2-yl]prop-2-enal
PubChem CID22845979
Molecular FormulaC8H9F3O2
Molecular Weight194.15 g/mol
Exact Mass194.06
IUPAC Name(E)-3-[(2R,3R)-3-(3,3,3-trifluoropropyl)oxiran-2-yl]prop-2-enal
SMILESO=C/C=C/[C@H]1O[C@@H]1CCC(F)(F)F
InChIInChI=1S/C8H9F3O2/c9-8(10,11)4-3-7-6(13-7)2-1-5-12/h1-2,5-7H,3-4H2/b2-1+/t6-,7-/m1/s1
InChIKeyHRTFEROMHXEGME-LJSRPMLZSA-N
XLogP1.85
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.15
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2R,3R)-3-(3,3,3-trifluoropropyl)oxiran-2-yl]prop-2-enal?
The IUPAC name of (E)-3-[(2R,3R)-3-(3,3,3-trifluoropropyl)oxiran-2-yl]prop-2-enal (CID 22845979) is (E)-3-[(2R,3R)-3-(3,3,3-trifluoropropyl)oxiran-2-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[(2R,3R)-3-(3,3,3-trifluoropropyl)oxiran-2-yl]prop-2-enal?
The canonical SMILES for (E)-3-[(2R,3R)-3-(3,3,3-trifluoropropyl)oxiran-2-yl]prop-2-enal is O=C/C=C/[C@H]1O[C@@H]1CCC(F)(F)F.
What is the InChIKey of (E)-3-[(2R,3R)-3-(3,3,3-trifluoropropyl)oxiran-2-yl]prop-2-enal?
The InChIKey is HRTFEROMHXEGME-LJSRPMLZSA-N. The full InChI is InChI=1S/C8H9F3O2/c9-8(10,11)4-3-7-6(13-7)2-1-5-12/h1-2,5-7H,3-4H2/b2-1+/t6-,7-/m1/s1.
What are the key properties of (E)-3-[(2R,3R)-3-(3,3,3-trifluoropropyl)oxiran-2-yl]prop-2-enal?
(E)-3-[(2R,3R)-3-(3,3,3-trifluoropropyl)oxiran-2-yl]prop-2-enal has a molecular weight of 194.15 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2R,3R)-3-(3,3,3-trifluoropropyl)oxiran-2-yl]prop-2-enal is sourced from PubChem (CID 22845979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).