(Z)-3-bromo-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,1,1-trifluorobut-3-en-2-one

C11H15BrF3NO — CID 7721808

IUPAC(Z)-3-bromo-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,1,1-trifluorobut-3-en-2-one
SMILESC[C@H]1C[C@H](C)CN(/C=C(\Br)C(=O)C(F)(F)F)C1
InChIInChI=1S/C11H15BrF3NO/c1-7-3-8(2)5-16(4-7)6-9(12)10(17)11(13,14)15/h6-8H,3-5H2,1-2H3/b9-6-/t7-,8-/m0/s1
InChIKeyRZTCWGHNFVZSEU-AFWDEOAXSA-N
MW314.15 g/mol
LogP3.33
Rot. Bonds2

About (Z)-3-bromo-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,1,1-trifluorobut-3-en-2-one

(Z)-3-bromo-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,1,1-trifluorobut-3-en-2-one (PubChem CID 7721808) has the molecular formula C11H15BrF3NO and a molecular weight of 314.15 g/mol. Its IUPAC name is (Z)-3-bromo-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-bromo-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,1,1-trifluorobut-3-en-2-one
PubChem CID7721808
Molecular FormulaC11H15BrF3NO
Molecular Weight314.15 g/mol
Exact Mass313.03
IUPAC Name(Z)-3-bromo-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,1,1-trifluorobut-3-en-2-one
SMILESC[C@H]1C[C@H](C)CN(/C=C(\Br)C(=O)C(F)(F)F)C1
InChIInChI=1S/C11H15BrF3NO/c1-7-3-8(2)5-16(4-7)6-9(12)10(17)11(13,14)15/h6-8H,3-5H2,1-2H3/b9-6-/t7-,8-/m0/s1
InChIKeyRZTCWGHNFVZSEU-AFWDEOAXSA-N
XLogP3.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.15
LogP ≤ 53.33
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 (Z)-3-bromo-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of (Z)-3-bromo-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,1,1-trifluorobut-3-en-2-one (CID 7721808) is (Z)-3-bromo-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for (Z)-3-bromo-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for (Z)-3-bromo-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,1,1-trifluorobut-3-en-2-one is C[C@H]1C[C@H](C)CN(/C=C(\Br)C(=O)C(F)(F)F)C1.
What is the InChIKey of (Z)-3-bromo-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is RZTCWGHNFVZSEU-AFWDEOAXSA-N. The full InChI is InChI=1S/C11H15BrF3NO/c1-7-3-8(2)5-16(4-7)6-9(12)10(17)11(13,14)15/h6-8H,3-5H2,1-2H3/b9-6-/t7-,8-/m0/s1.
What are the key properties of (Z)-3-bromo-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,1,1-trifluorobut-3-en-2-one?
(Z)-3-bromo-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 314.15 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-bromo-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 7721808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).