(E)-1-(2-methylpiperidin-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

C16H18F3NO — CID 6447864

IUPAC(E)-1-(2-methylpiperidin-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCC1CCCCN1C(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H18F3NO/c1-12-4-2-3-11-20(12)15(21)10-7-13-5-8-14(9-6-13)16(17,18)19/h5-10,12H,2-4,11H2,1H3/b10-7+
InChIKeyXIVJYIVQHVLTFZ-JXMROGBWSA-N
MW297.32 g/mol
LogP4.12
Rot. Bonds2

About (E)-1-(2-methylpiperidin-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-(2-methylpiperidin-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 6447864) has the molecular formula C16H18F3NO and a molecular weight of 297.32 g/mol. Its IUPAC name is (E)-1-(2-methylpiperidin-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-methylpiperidin-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID6447864
Molecular FormulaC16H18F3NO
Molecular Weight297.32 g/mol
Exact Mass297.13
IUPAC Name(E)-1-(2-methylpiperidin-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCC1CCCCN1C(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H18F3NO/c1-12-4-2-3-11-20(12)15(21)10-7-13-5-8-14(9-6-13)16(17,18)19/h5-10,12H,2-4,11H2,1H3/b10-7+
InChIKeyXIVJYIVQHVLTFZ-JXMROGBWSA-N
XLogP4.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (E)-1-(2-methylpiperidin-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2-methylpiperidin-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 6447864) is (E)-1-(2-methylpiperidin-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-methylpiperidin-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-methylpiperidin-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is CC1CCCCN1C(=O)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-1-(2-methylpiperidin-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is XIVJYIVQHVLTFZ-JXMROGBWSA-N. The full InChI is InChI=1S/C16H18F3NO/c1-12-4-2-3-11-20(12)15(21)10-7-13-5-8-14(9-6-13)16(17,18)19/h5-10,12H,2-4,11H2,1H3/b10-7+.
What are the key properties of (E)-1-(2-methylpiperidin-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-(2-methylpiperidin-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 297.32 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-methylpiperidin-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 6447864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).