(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1-propylpiperidin-4-one

C15H17ClFNO — CID 110539420

IUPAC(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1-propylpiperidin-4-one
SMILESCCCN1CCC(=O)/C(=C/c2c(F)cccc2Cl)C1
InChIInChI=1S/C15H17ClFNO/c1-2-7-18-8-6-15(19)11(10-18)9-12-13(16)4-3-5-14(12)17/h3-5,9H,2,6-8,10H2,1H3/b11-9+
InChIKeyZRFFSHSFCZCKSW-PKNBQFBNSA-N
MW281.76 g/mol
LogP3.55
Rot. Bonds3

About (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1-propylpiperidin-4-one

(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1-propylpiperidin-4-one (PubChem CID 110539420) has the molecular formula C15H17ClFNO and a molecular weight of 281.76 g/mol. Its IUPAC name is (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1-propylpiperidin-4-one.

Molecular Properties

Compound Name(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1-propylpiperidin-4-one
PubChem CID110539420
Molecular FormulaC15H17ClFNO
Molecular Weight281.76 g/mol
Exact Mass281.10
IUPAC Name(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1-propylpiperidin-4-one
SMILESCCCN1CCC(=O)/C(=C/c2c(F)cccc2Cl)C1
InChIInChI=1S/C15H17ClFNO/c1-2-7-18-8-6-15(19)11(10-18)9-12-13(16)4-3-5-14(12)17/h3-5,9H,2,6-8,10H2,1H3/b11-9+
InChIKeyZRFFSHSFCZCKSW-PKNBQFBNSA-N
XLogP3.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 53.55
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)-3-[(2,6-dichlorophenyl)methylidene]-1-propylpiperidin-4-one
CID 110538697
(3E,5E)-3,5-bis[(2-chloro-6-fluorophenyl)methylidene]-1-methylpiperidin-4-one
CID 46505680
(3E)-3-[(2-methyl-1H-indol-3-yl)methylidene]-1-propylpiperidin-4-one
CID 110539390
(3E)-3-[(2-bromophenyl)methylidene]-1-propylpiperidin-4-one
CID 110538213
(3E)-1-propyl-3-(pyridin-4-ylmethylidene)piperidin-4-one
CID 110540554
2,6-bis[(2-chloro-6-fluorophenyl)methylidene]cyclohexan-1-one
CID 5143813
(3E,5E)-3,5-bis[(2,3-dichlorophenyl)methylidene]-1-propylpiperidin-4-one
CID 86581645
(3E)-3-[(5-bromo-2-methoxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110536626
(3E)-1-benzyl-3-[(3-fluorophenyl)methylidene]piperidin-4-one
CID 110538840
(3E)-3-[(3-methoxy-4-nonoxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110532361
6-chloro-2-propyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 65335339
(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-propylpiperidin-4-one
CID 86581646

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1-propylpiperidin-4-one?
The IUPAC name of (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1-propylpiperidin-4-one (CID 110539420) is (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1-propylpiperidin-4-one.
What is the SMILES notation for (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1-propylpiperidin-4-one?
The canonical SMILES for (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1-propylpiperidin-4-one is CCCN1CCC(=O)/C(=C/c2c(F)cccc2Cl)C1.
What is the InChIKey of (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1-propylpiperidin-4-one?
The InChIKey is ZRFFSHSFCZCKSW-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H17ClFNO/c1-2-7-18-8-6-15(19)11(10-18)9-12-13(16)4-3-5-14(12)17/h3-5,9H,2,6-8,10H2,1H3/b11-9+.
What are the key properties of (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1-propylpiperidin-4-one?
(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1-propylpiperidin-4-one has a molecular weight of 281.76 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1-propylpiperidin-4-one is sourced from PubChem (CID 110539420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).