(E)-4,4,4-trifluoro-3-(4-hydroxyphenyl)but-2-enal

C10H7F3O2 — CID 115029399

IUPAC(E)-4,4,4-trifluoro-3-(4-hydroxyphenyl)but-2-enal
SMILESO=C/C=C(\c1ccc(O)cc1)C(F)(F)F
InChIInChI=1S/C10H7F3O2/c11-10(12,13)9(5-6-14)7-1-3-8(15)4-2-7/h1-6,15H/b9-5+
InChIKeyLXVKHOZSKUWNBS-WEVVVXLNSA-N
MW216.16 g/mol
LogP2.54
Rot. Bonds2

About (E)-4,4,4-trifluoro-3-(4-hydroxyphenyl)but-2-enal

(E)-4,4,4-trifluoro-3-(4-hydroxyphenyl)but-2-enal (PubChem CID 115029399) has the molecular formula C10H7F3O2 and a molecular weight of 216.16 g/mol. Its IUPAC name is (E)-4,4,4-trifluoro-3-(4-hydroxyphenyl)but-2-enal.

Molecular Properties

Compound Name(E)-4,4,4-trifluoro-3-(4-hydroxyphenyl)but-2-enal
PubChem CID115029399
Molecular FormulaC10H7F3O2
Molecular Weight216.16 g/mol
Exact Mass216.04
IUPAC Name(E)-4,4,4-trifluoro-3-(4-hydroxyphenyl)but-2-enal
SMILESO=C/C=C(\c1ccc(O)cc1)C(F)(F)F
InChIInChI=1S/C10H7F3O2/c11-10(12,13)9(5-6-14)7-1-3-8(15)4-2-7/h1-6,15H/b9-5+
InChIKeyLXVKHOZSKUWNBS-WEVVVXLNSA-N
XLogP2.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.16
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enal
CID 154069384
4-[(E)-4-amino-1,1,1-trifluorobut-2-en-2-yl]phenol
CID 115029863
4-(3,3,3-trifluoroprop-1-en-2-yl)phenol
CID 58177606
(Z)-3-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,4-trifluorobut-2-enal
CID 89169596
(Z)-1-(4-hydroxyphenyl)-3-phenyl-2-(trifluoromethyl)prop-2-en-1-one
CID 102229426
4-hydroxy(11C)benzoic acid
CID 11275035
3-[4-(trifluoromethyl)phenyl]but-2-enal
CID 54172947
2,3-bis(4-hydroxyphenyl)prop-2-enal
CID 173418235
4-hydroxybenzoic acid;decahydrate
CID 140502755
4-hydroxybenzoic acid;silver
CID 88784168
4-hydroxybenzoic acid;tetrahydrate
CID 158154319
(E)-3-(4-tert-butylphenyl)-4,4,4-trifluorobut-2-enoic acid
CID 91927248

Frequently Asked Questions

What is the IUPAC name of (E)-4,4,4-trifluoro-3-(4-hydroxyphenyl)but-2-enal?
The IUPAC name of (E)-4,4,4-trifluoro-3-(4-hydroxyphenyl)but-2-enal (CID 115029399) is (E)-4,4,4-trifluoro-3-(4-hydroxyphenyl)but-2-enal.
What is the SMILES notation for (E)-4,4,4-trifluoro-3-(4-hydroxyphenyl)but-2-enal?
The canonical SMILES for (E)-4,4,4-trifluoro-3-(4-hydroxyphenyl)but-2-enal is O=C/C=C(\c1ccc(O)cc1)C(F)(F)F.
What is the InChIKey of (E)-4,4,4-trifluoro-3-(4-hydroxyphenyl)but-2-enal?
The InChIKey is LXVKHOZSKUWNBS-WEVVVXLNSA-N. The full InChI is InChI=1S/C10H7F3O2/c11-10(12,13)9(5-6-14)7-1-3-8(15)4-2-7/h1-6,15H/b9-5+.
What are the key properties of (E)-4,4,4-trifluoro-3-(4-hydroxyphenyl)but-2-enal?
(E)-4,4,4-trifluoro-3-(4-hydroxyphenyl)but-2-enal has a molecular weight of 216.16 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,4-trifluoro-3-(4-hydroxyphenyl)but-2-enal is sourced from PubChem (CID 115029399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).