(Z)-3-hydroxy-2-(trifluoromethyl)prop-2-enal

C4H3F3O2 — CID 177469644

IUPAC(Z)-3-hydroxy-2-(trifluoromethyl)prop-2-enal
SMILESO=C/C(=C/O)C(F)(F)F
InChIInChI=1S/C4H3F3O2/c5-4(6,7)3(1-8)2-9/h1-2,8H/b3-1-
InChIKeyDCYLHBHQYLIMGX-IWQZZHSRSA-N
MW140.06 g/mol
LogP1.19
Rot. Bonds1

About (Z)-3-hydroxy-2-(trifluoromethyl)prop-2-enal

(Z)-3-hydroxy-2-(trifluoromethyl)prop-2-enal (PubChem CID 177469644) has the molecular formula C4H3F3O2 and a molecular weight of 140.06 g/mol. Its IUPAC name is (Z)-3-hydroxy-2-(trifluoromethyl)prop-2-enal.

Molecular Properties

Compound Name(Z)-3-hydroxy-2-(trifluoromethyl)prop-2-enal
PubChem CID177469644
Molecular FormulaC4H3F3O2
Molecular Weight140.06 g/mol
Exact Mass140.01
IUPAC Name(Z)-3-hydroxy-2-(trifluoromethyl)prop-2-enal
SMILESO=C/C(=C/O)C(F)(F)F
InChIInChI=1S/C4H3F3O2/c5-4(6,7)3(1-8)2-9/h1-2,8H/b3-1-
InChIKeyDCYLHBHQYLIMGX-IWQZZHSRSA-N
XLogP1.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.06
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-2-(trifluoromethyl)prop-2-enal?
The IUPAC name of (Z)-3-hydroxy-2-(trifluoromethyl)prop-2-enal (CID 177469644) is (Z)-3-hydroxy-2-(trifluoromethyl)prop-2-enal.
What is the SMILES notation for (Z)-3-hydroxy-2-(trifluoromethyl)prop-2-enal?
The canonical SMILES for (Z)-3-hydroxy-2-(trifluoromethyl)prop-2-enal is O=C/C(=C/O)C(F)(F)F.
What is the InChIKey of (Z)-3-hydroxy-2-(trifluoromethyl)prop-2-enal?
The InChIKey is DCYLHBHQYLIMGX-IWQZZHSRSA-N. The full InChI is InChI=1S/C4H3F3O2/c5-4(6,7)3(1-8)2-9/h1-2,8H/b3-1-.
What are the key properties of (Z)-3-hydroxy-2-(trifluoromethyl)prop-2-enal?
(Z)-3-hydroxy-2-(trifluoromethyl)prop-2-enal has a molecular weight of 140.06 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-2-(trifluoromethyl)prop-2-enal is sourced from PubChem (CID 177469644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).