(2E,6E)-2,6-bis[(3-fluorophenyl)methylidene]cyclohexan-1-one

C20H16F2O — CID 6258021

IUPAC(2E,6E)-2,6-bis[(3-fluorophenyl)methylidene]cyclohexan-1-one
SMILESO=C1/C(=C/c2cccc(F)c2)CCC/C1=C\c1cccc(F)c1
InChIInChI=1S/C20H16F2O/c21-18-8-1-4-14(12-18)10-16-6-3-7-17(20(16)23)11-15-5-2-9-19(22)13-15/h1-2,4-5,8-13H,3,6-7H2/b16-10+,17-11+
InChIKeyRANXKIYLTVWOIP-OTYYAQKOSA-N
MW310.34 g/mol
LogP5.18
Rot. Bonds2

About (2E,6E)-2,6-bis[(3-fluorophenyl)methylidene]cyclohexan-1-one

(2E,6E)-2,6-bis[(3-fluorophenyl)methylidene]cyclohexan-1-one (PubChem CID 6258021) has the molecular formula C20H16F2O and a molecular weight of 310.34 g/mol. Its IUPAC name is (2E,6E)-2,6-bis[(3-fluorophenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2,6-bis[(3-fluorophenyl)methylidene]cyclohexan-1-one
PubChem CID6258021
Molecular FormulaC20H16F2O
Molecular Weight310.34 g/mol
Exact Mass310.12
IUPAC Name(2E,6E)-2,6-bis[(3-fluorophenyl)methylidene]cyclohexan-1-one
SMILESO=C1/C(=C/c2cccc(F)c2)CCC/C1=C\c1cccc(F)c1
InChIInChI=1S/C20H16F2O/c21-18-8-1-4-14(12-18)10-16-6-3-7-17(20(16)23)11-15-5-2-9-19(22)13-15/h1-2,4-5,8-13H,3,6-7H2/b16-10+,17-11+
InChIKeyRANXKIYLTVWOIP-OTYYAQKOSA-N
XLogP5.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.34
LogP ≤ 55.18
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,6E)-2,6-bis[(3-fluorophenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2,6-bis[(3-fluorophenyl)methylidene]cyclohexan-1-one (CID 6258021) is (2E,6E)-2,6-bis[(3-fluorophenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2,6-bis[(3-fluorophenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2,6-bis[(3-fluorophenyl)methylidene]cyclohexan-1-one is O=C1/C(=C/c2cccc(F)c2)CCC/C1=C\c1cccc(F)c1.
What is the InChIKey of (2E,6E)-2,6-bis[(3-fluorophenyl)methylidene]cyclohexan-1-one?
The InChIKey is RANXKIYLTVWOIP-OTYYAQKOSA-N. The full InChI is InChI=1S/C20H16F2O/c21-18-8-1-4-14(12-18)10-16-6-3-7-17(20(16)23)11-15-5-2-9-19(22)13-15/h1-2,4-5,8-13H,3,6-7H2/b16-10+,17-11+.
What are the key properties of (2E,6E)-2,6-bis[(3-fluorophenyl)methylidene]cyclohexan-1-one?
(2E,6E)-2,6-bis[(3-fluorophenyl)methylidene]cyclohexan-1-one has a molecular weight of 310.34 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2,6-bis[(3-fluorophenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 6258021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).