(3E)-3-[(4-fluorophenyl)methylidene]-1-methylpiperidin-4-one

C13H14FNO — CID 110540652

IUPAC(3E)-3-[(4-fluorophenyl)methylidene]-1-methylpiperidin-4-one
SMILESCN1CCC(=O)/C(=C/c2ccc(F)cc2)C1
InChIInChI=1S/C13H14FNO/c1-15-7-6-13(16)11(9-15)8-10-2-4-12(14)5-3-10/h2-5,8H,6-7,9H2,1H3/b11-8+
InChIKeyKMGBTYXTGKCJOB-DHZHZOJOSA-N
MW219.26 g/mol
LogP2.11
Rot. Bonds1

About (3E)-3-[(4-fluorophenyl)methylidene]-1-methylpiperidin-4-one

(3E)-3-[(4-fluorophenyl)methylidene]-1-methylpiperidin-4-one (PubChem CID 110540652) has the molecular formula C13H14FNO and a molecular weight of 219.26 g/mol. Its IUPAC name is (3E)-3-[(4-fluorophenyl)methylidene]-1-methylpiperidin-4-one.

Molecular Properties

Compound Name(3E)-3-[(4-fluorophenyl)methylidene]-1-methylpiperidin-4-one
PubChem CID110540652
Molecular FormulaC13H14FNO
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Name(3E)-3-[(4-fluorophenyl)methylidene]-1-methylpiperidin-4-one
SMILESCN1CCC(=O)/C(=C/c2ccc(F)cc2)C1
InChIInChI=1S/C13H14FNO/c1-15-7-6-13(16)11(9-15)8-10-2-4-12(14)5-3-10/h2-5,8H,6-7,9H2,1H3/b11-8+
InChIKeyKMGBTYXTGKCJOB-DHZHZOJOSA-N
XLogP2.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 110539824
(3Z,5E)-3-[(4-fluorophenyl)methylidene]-5-[(3Z)-3-[(4-fluorophenyl)methylidene]-1-methylpiperidin-4-ylidene]-1-methylpiperidin-4-one
CID 17275088
(3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-[(4-methylphenyl)methylidene]piperidin-4-one
CID 134814020
(3E)-1-methyl-3-(thiophen-2-ylmethylidene)piperidin-4-one
CID 110540726
2-[(4-fluorophenyl)methylidene]cyclohexan-1-one
CID 54228214
(3E)-3-[(3-chloro-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 110539484
(3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one
CID 169098271
(2E,7E)-2,7-bis[(4-fluorophenyl)methylidene]cycloheptan-1-one
CID 6308455
(3E)-3-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 110532280
(3E)-3-[(3-methoxy-4-pentoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 110537750
(3E)-3-[(4-tert-butylphenyl)methylidene]-1-propylpiperidin-4-one
CID 110539265
(3Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-one
CID 7007670

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-fluorophenyl)methylidene]-1-methylpiperidin-4-one?
The IUPAC name of (3E)-3-[(4-fluorophenyl)methylidene]-1-methylpiperidin-4-one (CID 110540652) is (3E)-3-[(4-fluorophenyl)methylidene]-1-methylpiperidin-4-one.
What is the SMILES notation for (3E)-3-[(4-fluorophenyl)methylidene]-1-methylpiperidin-4-one?
The canonical SMILES for (3E)-3-[(4-fluorophenyl)methylidene]-1-methylpiperidin-4-one is CN1CCC(=O)/C(=C/c2ccc(F)cc2)C1.
What is the InChIKey of (3E)-3-[(4-fluorophenyl)methylidene]-1-methylpiperidin-4-one?
The InChIKey is KMGBTYXTGKCJOB-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H14FNO/c1-15-7-6-13(16)11(9-15)8-10-2-4-12(14)5-3-10/h2-5,8H,6-7,9H2,1H3/b11-8+.
What are the key properties of (3E)-3-[(4-fluorophenyl)methylidene]-1-methylpiperidin-4-one?
(3E)-3-[(4-fluorophenyl)methylidene]-1-methylpiperidin-4-one has a molecular weight of 219.26 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-fluorophenyl)methylidene]-1-methylpiperidin-4-one is sourced from PubChem (CID 110540652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).