4,4,4-trifluoro-1-[4-fluoro-4-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]piperidin-1-yl]butan-1-one

C17H20F7NO — CID 142529723

IUPAC4,4,4-trifluoro-1-[4-fluoro-4-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]piperidin-1-yl]butan-1-one
SMILESC=C/C=C(\C=C(/C)C1(F)CCN(C(=O)CCC(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C17H20F7NO/c1-3-4-13(17(22,23)24)11-12(2)15(18)7-9-25(10-8-15)14(26)5-6-16(19,20)21/h3-4,11H,1,5-10H2,2H3/b12-11+,13-4+
InChIKeyTWHRGIJSVZFRLB-XVLVUKPISA-N
MW387.34 g/mol
LogP5.28
Rot. Bonds5

About 4,4,4-trifluoro-1-[4-fluoro-4-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]piperidin-1-yl]butan-1-one

4,4,4-trifluoro-1-[4-fluoro-4-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]piperidin-1-yl]butan-1-one (PubChem CID 142529723) has the molecular formula C17H20F7NO and a molecular weight of 387.34 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-fluoro-4-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[4-fluoro-4-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]piperidin-1-yl]butan-1-one
PubChem CID142529723
Molecular FormulaC17H20F7NO
Molecular Weight387.34 g/mol
Exact Mass387.14
IUPAC Name4,4,4-trifluoro-1-[4-fluoro-4-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]piperidin-1-yl]butan-1-one
SMILESC=C/C=C(\C=C(/C)C1(F)CCN(C(=O)CCC(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C17H20F7NO/c1-3-4-13(17(22,23)24)11-12(2)15(18)7-9-25(10-8-15)14(26)5-6-16(19,20)21/h3-4,11H,1,5-10H2,2H3/b12-11+,13-4+
InChIKeyTWHRGIJSVZFRLB-XVLVUKPISA-N
XLogP5.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.34
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-fluoro-4-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[4-fluoro-4-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]piperidin-1-yl]butan-1-one (CID 142529723) is 4,4,4-trifluoro-1-[4-fluoro-4-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[4-fluoro-4-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[4-fluoro-4-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]piperidin-1-yl]butan-1-one is C=C/C=C(\C=C(/C)C1(F)CCN(C(=O)CCC(F)(F)F)CC1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-[4-fluoro-4-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]piperidin-1-yl]butan-1-one?
The InChIKey is TWHRGIJSVZFRLB-XVLVUKPISA-N. The full InChI is InChI=1S/C17H20F7NO/c1-3-4-13(17(22,23)24)11-12(2)15(18)7-9-25(10-8-15)14(26)5-6-16(19,20)21/h3-4,11H,1,5-10H2,2H3/b12-11+,13-4+.
What are the key properties of 4,4,4-trifluoro-1-[4-fluoro-4-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]piperidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[4-fluoro-4-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]piperidin-1-yl]butan-1-one has a molecular weight of 387.34 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[4-fluoro-4-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 142529723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).