(3E)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one

C14H14F3NO — CID 110539824

IUPAC(3E)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
SMILESCN1CCC(=O)/C(=C/c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C14H14F3NO/c1-18-7-6-13(19)11(9-18)8-10-2-4-12(5-3-10)14(15,16)17/h2-5,8H,6-7,9H2,1H3/b11-8+
InChIKeyIYPYTLYGJNROGZ-DHZHZOJOSA-N
MW269.27 g/mol
LogP2.99
Rot. Bonds1

About (3E)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one

(3E)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one (PubChem CID 110539824) has the molecular formula C14H14F3NO and a molecular weight of 269.27 g/mol. Its IUPAC name is (3E)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
PubChem CID110539824
Molecular FormulaC14H14F3NO
Molecular Weight269.27 g/mol
Exact Mass269.10
IUPAC Name(3E)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
SMILESCN1CCC(=O)/C(=C/c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C14H14F3NO/c1-18-7-6-13(19)11(9-18)8-10-2-4-12(5-3-10)14(15,16)17/h2-5,8H,6-7,9H2,1H3/b11-8+
InChIKeyIYPYTLYGJNROGZ-DHZHZOJOSA-N
XLogP2.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 52.99
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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Frequently Asked Questions

What is the IUPAC name of (3E)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
The IUPAC name of (3E)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one (CID 110539824) is (3E)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one.
What is the SMILES notation for (3E)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
The canonical SMILES for (3E)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one is CN1CCC(=O)/C(=C/c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of (3E)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
The InChIKey is IYPYTLYGJNROGZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H14F3NO/c1-18-7-6-13(19)11(9-18)8-10-2-4-12(5-3-10)14(15,16)17/h2-5,8H,6-7,9H2,1H3/b11-8+.
What are the key properties of (3E)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
(3E)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one has a molecular weight of 269.27 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one is sourced from PubChem (CID 110539824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).