(E)-1,1,1-trifluoro-3-methyl-4-phenylbut-3-ene-2,2-diol

C11H11F3O2 — CID 162604448

IUPAC(E)-1,1,1-trifluoro-3-methyl-4-phenylbut-3-ene-2,2-diol
SMILESC/C(=C\c1ccccc1)C(O)(O)C(F)(F)F
InChIInChI=1S/C11H11F3O2/c1-8(10(15,16)11(12,13)14)7-9-5-3-2-4-6-9/h2-7,15-16H,1H3/b8-7+
InChIKeyUXZQSZDKNCXUTO-BQYQJAHWSA-N
MW232.20 g/mol
LogP2.33
Rot. Bonds2

About (E)-1,1,1-trifluoro-3-methyl-4-phenylbut-3-ene-2,2-diol

(E)-1,1,1-trifluoro-3-methyl-4-phenylbut-3-ene-2,2-diol (PubChem CID 162604448) has the molecular formula C11H11F3O2 and a molecular weight of 232.20 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-3-methyl-4-phenylbut-3-ene-2,2-diol.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-3-methyl-4-phenylbut-3-ene-2,2-diol
PubChem CID162604448
Molecular FormulaC11H11F3O2
Molecular Weight232.20 g/mol
Exact Mass232.07
IUPAC Name(E)-1,1,1-trifluoro-3-methyl-4-phenylbut-3-ene-2,2-diol
SMILESC/C(=C\c1ccccc1)C(O)(O)C(F)(F)F
InChIInChI=1S/C11H11F3O2/c1-8(10(15,16)11(12,13)14)7-9-5-3-2-4-6-9/h2-7,15-16H,1H3/b8-7+
InChIKeyUXZQSZDKNCXUTO-BQYQJAHWSA-N
XLogP2.33
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(E)-1,1,1-trifluoro-3-methyl-4-phenylbut-3-en-2-ol
CID 10703917
[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]benzene
CID 640491
[(E)-2-[[(E)-1-phenylprop-1-en-2-yl]ditellanyl]prop-1-enyl]benzene
CID 134881508
(E)-2,3,5-trimethyl-1-phenylhex-1-en-3-ol
CID 134945314
1-phenyl-4-[(Z)-2,3,3-trimethylbut-1-enyl]benzene
CID 14906848
CID 177410787
CID 177410787
2,2-difluoroethenylbenzene;1,1-difluoroprop-1-ene
CID 90783714
[(1E)-3-fluoro-2-methylbuta-1,3-dienyl]benzene
CID 12586000
(E)-1,1,1-trifluoro-4-phenylbut-3-ene-2,2-diol
CID 89384206
ditert-butyl(1-phenylprop-1-en-2-yl)phosphane
CID 140620525
[(Z)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]benzene
CID 15651904
[(E)-2-fluoro-2-iodoethenyl]benzene
CID 11492511

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-3-methyl-4-phenylbut-3-ene-2,2-diol?
The IUPAC name of (E)-1,1,1-trifluoro-3-methyl-4-phenylbut-3-ene-2,2-diol (CID 162604448) is (E)-1,1,1-trifluoro-3-methyl-4-phenylbut-3-ene-2,2-diol.
What is the SMILES notation for (E)-1,1,1-trifluoro-3-methyl-4-phenylbut-3-ene-2,2-diol?
The canonical SMILES for (E)-1,1,1-trifluoro-3-methyl-4-phenylbut-3-ene-2,2-diol is C/C(=C\c1ccccc1)C(O)(O)C(F)(F)F.
What is the InChIKey of (E)-1,1,1-trifluoro-3-methyl-4-phenylbut-3-ene-2,2-diol?
The InChIKey is UXZQSZDKNCXUTO-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H11F3O2/c1-8(10(15,16)11(12,13)14)7-9-5-3-2-4-6-9/h2-7,15-16H,1H3/b8-7+.
What are the key properties of (E)-1,1,1-trifluoro-3-methyl-4-phenylbut-3-ene-2,2-diol?
(E)-1,1,1-trifluoro-3-methyl-4-phenylbut-3-ene-2,2-diol has a molecular weight of 232.20 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-3-methyl-4-phenylbut-3-ene-2,2-diol is sourced from PubChem (CID 162604448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).