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

C21H22F4O — CID 44591411

IUPAC(1E,4E)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one
SMILESCC1=CCCC(C)(C)C1/C=C/C(=O)/C=C/c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C21H22F4O/c1-14-5-4-12-20(2,3)18(14)10-9-17(26)8-6-15-13-16(21(23,24)25)7-11-19(15)22/h5-11,13,18H,4,12H2,1-3H3/b8-6+,10-9+
InChIKeyVXOCWXYAIIJLMS-QGHYKFKQSA-N
MW366.40 g/mol
LogP6.37
Rot. Bonds4

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

(1E,4E)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one (PubChem CID 44591411) has the molecular formula C21H22F4O and a molecular weight of 366.40 g/mol. Its IUPAC name is (1E,4E)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one
PubChem CID44591411
Molecular FormulaC21H22F4O
Molecular Weight366.40 g/mol
Exact Mass366.16
IUPAC Name(1E,4E)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one
SMILESCC1=CCCC(C)(C)C1/C=C/C(=O)/C=C/c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C21H22F4O/c1-14-5-4-12-20(2,3)18(14)10-9-17(26)8-6-15-13-16(21(23,24)25)7-11-19(15)22/h5-11,13,18H,4,12H2,1-3H3/b8-6+,10-9+
InChIKeyVXOCWXYAIIJLMS-QGHYKFKQSA-N
XLogP6.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.40
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-5-(trifluoromethyl)phenyl]-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one (CID 44591411) is (1E,4E)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one is CC1=CCCC(C)(C)C1/C=C/C(=O)/C=C/c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of (1E,4E)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one?
The InChIKey is VXOCWXYAIIJLMS-QGHYKFKQSA-N. The full InChI is InChI=1S/C21H22F4O/c1-14-5-4-12-20(2,3)18(14)10-9-17(26)8-6-15-13-16(21(23,24)25)7-11-19(15)22/h5-11,13,18H,4,12H2,1-3H3/b8-6+,10-9+.
What are the key properties of (1E,4E)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one?
(1E,4E)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one has a molecular weight of 366.40 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one is sourced from PubChem (CID 44591411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).