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

C20H14Cl2F2O — CID 5143813

IUPAC2,6-bis[(2-chloro-6-fluorophenyl)methylidene]cyclohexan-1-one
SMILESO=C1C(=Cc2c(F)cccc2Cl)CCCC1=Cc1c(F)cccc1Cl
InChIInChI=1S/C20H14Cl2F2O/c21-16-6-2-8-18(23)14(16)10-12-4-1-5-13(20(12)25)11-15-17(22)7-3-9-19(15)24/h2-3,6-11H,1,4-5H2
InChIKeyWDCXAVZLNFAYRK-UHFFFAOYSA-N
MW379.23 g/mol
LogP6.49
Rot. Bonds2

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

2,6-bis[(2-chloro-6-fluorophenyl)methylidene]cyclohexan-1-one (PubChem CID 5143813) has the molecular formula C20H14Cl2F2O and a molecular weight of 379.23 g/mol. Its IUPAC name is 2,6-bis[(2-chloro-6-fluorophenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name2,6-bis[(2-chloro-6-fluorophenyl)methylidene]cyclohexan-1-one
PubChem CID5143813
Molecular FormulaC20H14Cl2F2O
Molecular Weight379.23 g/mol
Exact Mass378.04
IUPAC Name2,6-bis[(2-chloro-6-fluorophenyl)methylidene]cyclohexan-1-one
SMILESO=C1C(=Cc2c(F)cccc2Cl)CCCC1=Cc1c(F)cccc1Cl
InChIInChI=1S/C20H14Cl2F2O/c21-16-6-2-8-18(23)14(16)10-12-4-1-5-13(20(12)25)11-15-17(22)7-3-9-19(15)24/h2-3,6-11H,1,4-5H2
InChIKeyWDCXAVZLNFAYRK-UHFFFAOYSA-N
XLogP6.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.23
LogP ≤ 56.49
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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Related Compounds

(3E,5E)-3,5-bis[(2-chloro-6-fluorophenyl)methylidene]-1-methylpiperidin-4-one
CID 46505680
(2E,6E)-2-[(2,6-dichloro-4-methylcyclohexa-1,5-dien-1-yl)methylidene]-6-[(2,6-dichlorophenyl)methylidene]cyclohexan-1-one
CID 163680618
(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1-propylpiperidin-4-one
CID 110539420
(2Z,7Z)-2,7-bis[(2-chlorophenyl)methylidene]cycloheptan-1-one
CID 98105115
(5E)-5-[(2-chloro-6-fluorophenyl)methylidene]imidazolidine-2,4-dione
CID 697026
5-[(2-chloro-6-fluorophenyl)methylidene]imidazolidine-2,4-dione
CID 2913509
(2Z,5E)-2,5-bis[(2-chlorophenyl)methylidene]cyclopentan-1-one
CID 20834767
(3E)-3-[(2,6-dichlorophenyl)methylidene]oxolan-2-one
CID 171376642
(3Z,4aS,5S)-3-[(2-chloro-6-fluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
CID 68968562
1-[(2-chloro-6-fluorophenyl)methylidene]pyrazolidin-1-ium-3-one
CID 3815155
(6E)-2,6-dibenzylidenecyclohexan-1-one
CID 1240877
4-[(2-chloro-6-fluorophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 74696440

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[(2-chloro-6-fluorophenyl)methylidene]cyclohexan-1-one?
The IUPAC name of 2,6-bis[(2-chloro-6-fluorophenyl)methylidene]cyclohexan-1-one (CID 5143813) is 2,6-bis[(2-chloro-6-fluorophenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for 2,6-bis[(2-chloro-6-fluorophenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for 2,6-bis[(2-chloro-6-fluorophenyl)methylidene]cyclohexan-1-one is O=C1C(=Cc2c(F)cccc2Cl)CCCC1=Cc1c(F)cccc1Cl.
What is the InChIKey of 2,6-bis[(2-chloro-6-fluorophenyl)methylidene]cyclohexan-1-one?
The InChIKey is WDCXAVZLNFAYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F2O/c21-16-6-2-8-18(23)14(16)10-12-4-1-5-13(20(12)25)11-15-17(22)7-3-9-19(15)24/h2-3,6-11H,1,4-5H2.
What are the key properties of 2,6-bis[(2-chloro-6-fluorophenyl)methylidene]cyclohexan-1-one?
2,6-bis[(2-chloro-6-fluorophenyl)methylidene]cyclohexan-1-one has a molecular weight of 379.23 g/mol, XLogP of 6.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(2-chloro-6-fluorophenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 5143813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).