(1E,4E)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one

C21H22F4O2 — CID 44591035

IUPAC(1E,4E)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
SMILESCC1=C(/C=C/C(=O)/C=C/c2cccc(C(F)(F)F)c2F)C(C)(C)CCC1O
InChIInChI=1S/C21H22F4O2/c1-13-16(20(2,3)12-11-18(13)27)10-9-15(26)8-7-14-5-4-6-17(19(14)22)21(23,24)25/h4-10,18,27H,11-12H2,1-3H3/b8-7+,10-9+
InChIKeyGEDZSPSXDFIJGT-XBLVEGMJSA-N
MW382.40 g/mol
LogP5.48
Rot. Bonds4

About (1E,4E)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one

(1E,4E)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one (PubChem CID 44591035) has the molecular formula C21H22F4O2 and a molecular weight of 382.40 g/mol. Its IUPAC name is (1E,4E)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
PubChem CID44591035
Molecular FormulaC21H22F4O2
Molecular Weight382.40 g/mol
Exact Mass382.16
IUPAC Name(1E,4E)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
SMILESCC1=C(/C=C/C(=O)/C=C/c2cccc(C(F)(F)F)c2F)C(C)(C)CCC1O
InChIInChI=1S/C21H22F4O2/c1-13-16(20(2,3)12-11-18(13)27)10-9-15(26)8-7-14-5-4-6-17(19(14)22)21(23,24)25/h4-10,18,27H,11-12H2,1-3H3/b8-7+,10-9+
InChIKeyGEDZSPSXDFIJGT-XBLVEGMJSA-N
XLogP5.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.40
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one (CID 44591035) is (1E,4E)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one is CC1=C(/C=C/C(=O)/C=C/c2cccc(C(F)(F)F)c2F)C(C)(C)CCC1O.
What is the InChIKey of (1E,4E)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one?
The InChIKey is GEDZSPSXDFIJGT-XBLVEGMJSA-N. The full InChI is InChI=1S/C21H22F4O2/c1-13-16(20(2,3)12-11-18(13)27)10-9-15(26)8-7-14-5-4-6-17(19(14)22)21(23,24)25/h4-10,18,27H,11-12H2,1-3H3/b8-7+,10-9+.
What are the key properties of (1E,4E)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one?
(1E,4E)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one has a molecular weight of 382.40 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one is sourced from PubChem (CID 44591035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).