(2E,5E)-2,5-bis[[2-fluoro-3-(trifluoromethyl)phenyl]methylidene]cyclopentan-1-one

C21H12F8O — CID 24814630

IUPAC(2E,5E)-2,5-bis[[2-fluoro-3-(trifluoromethyl)phenyl]methylidene]cyclopentan-1-one
SMILESO=C1/C(=C/c2cccc(C(F)(F)F)c2F)CC/C1=C\c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C21H12F8O/c22-17-11(3-1-5-15(17)20(24,25)26)9-13-7-8-14(19(13)30)10-12-4-2-6-16(18(12)23)21(27,28)29/h1-6,9-10H,7-8H2/b13-9+,14-10+
InChIKeyYONVQXVTMODGRD-UTLPMFLDSA-N
MW432.31 g/mol
LogP6.83
Rot. Bonds2

About (2E,5E)-2,5-bis[[2-fluoro-3-(trifluoromethyl)phenyl]methylidene]cyclopentan-1-one

(2E,5E)-2,5-bis[[2-fluoro-3-(trifluoromethyl)phenyl]methylidene]cyclopentan-1-one (PubChem CID 24814630) has the molecular formula C21H12F8O and a molecular weight of 432.31 g/mol. Its IUPAC name is (2E,5E)-2,5-bis[[2-fluoro-3-(trifluoromethyl)phenyl]methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(2E,5E)-2,5-bis[[2-fluoro-3-(trifluoromethyl)phenyl]methylidene]cyclopentan-1-one
PubChem CID24814630
Molecular FormulaC21H12F8O
Molecular Weight432.31 g/mol
Exact Mass432.08
IUPAC Name(2E,5E)-2,5-bis[[2-fluoro-3-(trifluoromethyl)phenyl]methylidene]cyclopentan-1-one
SMILESO=C1/C(=C/c2cccc(C(F)(F)F)c2F)CC/C1=C\c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C21H12F8O/c22-17-11(3-1-5-15(17)20(24,25)26)9-13-7-8-14(19(13)30)10-12-4-2-6-16(18(12)23)21(27,28)29/h1-6,9-10H,7-8H2/b13-9+,14-10+
InChIKeyYONVQXVTMODGRD-UTLPMFLDSA-N
XLogP6.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.31
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,5E)-2,5-bis[[2-fluoro-3-(trifluoromethyl)phenyl]methylidene]cyclopentan-1-one?
The IUPAC name of (2E,5E)-2,5-bis[[2-fluoro-3-(trifluoromethyl)phenyl]methylidene]cyclopentan-1-one (CID 24814630) is (2E,5E)-2,5-bis[[2-fluoro-3-(trifluoromethyl)phenyl]methylidene]cyclopentan-1-one.
What is the SMILES notation for (2E,5E)-2,5-bis[[2-fluoro-3-(trifluoromethyl)phenyl]methylidene]cyclopentan-1-one?
The canonical SMILES for (2E,5E)-2,5-bis[[2-fluoro-3-(trifluoromethyl)phenyl]methylidene]cyclopentan-1-one is O=C1/C(=C/c2cccc(C(F)(F)F)c2F)CC/C1=C\c1cccc(C(F)(F)F)c1F.
What is the InChIKey of (2E,5E)-2,5-bis[[2-fluoro-3-(trifluoromethyl)phenyl]methylidene]cyclopentan-1-one?
The InChIKey is YONVQXVTMODGRD-UTLPMFLDSA-N. The full InChI is InChI=1S/C21H12F8O/c22-17-11(3-1-5-15(17)20(24,25)26)9-13-7-8-14(19(13)30)10-12-4-2-6-16(18(12)23)21(27,28)29/h1-6,9-10H,7-8H2/b13-9+,14-10+.
What are the key properties of (2E,5E)-2,5-bis[[2-fluoro-3-(trifluoromethyl)phenyl]methylidene]cyclopentan-1-one?
(2E,5E)-2,5-bis[[2-fluoro-3-(trifluoromethyl)phenyl]methylidene]cyclopentan-1-one has a molecular weight of 432.31 g/mol, XLogP of 6.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-2,5-bis[[2-fluoro-3-(trifluoromethyl)phenyl]methylidene]cyclopentan-1-one is sourced from PubChem (CID 24814630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).