(E)-4,4,4-trifluoro-1-[3-[(1S)-1-iodoethyl]piperidin-1-yl]but-2-en-1-one

C11H15F3INO — CID 138549464

IUPAC(E)-4,4,4-trifluoro-1-[3-[(1S)-1-iodoethyl]piperidin-1-yl]but-2-en-1-one
SMILESC[C@H](I)C1CCCN(C(=O)/C=C/C(F)(F)F)C1
InChIInChI=1S/C11H15F3INO/c1-8(15)9-3-2-6-16(7-9)10(17)4-5-11(12,13)14/h4-5,8-9H,2-3,6-7H2,1H3/b5-4+/t8-,9?/m0/s1
InChIKeyNQSFQWNCWIWUIR-HKGYXAODSA-N
MW361.15 g/mol
LogP3.17
Rot. Bonds2

About (E)-4,4,4-trifluoro-1-[3-[(1S)-1-iodoethyl]piperidin-1-yl]but-2-en-1-one

(E)-4,4,4-trifluoro-1-[3-[(1S)-1-iodoethyl]piperidin-1-yl]but-2-en-1-one (PubChem CID 138549464) has the molecular formula C11H15F3INO and a molecular weight of 361.15 g/mol. Its IUPAC name is (E)-4,4,4-trifluoro-1-[3-[(1S)-1-iodoethyl]piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4,4,4-trifluoro-1-[3-[(1S)-1-iodoethyl]piperidin-1-yl]but-2-en-1-one
PubChem CID138549464
Molecular FormulaC11H15F3INO
Molecular Weight361.15 g/mol
Exact Mass361.02
IUPAC Name(E)-4,4,4-trifluoro-1-[3-[(1S)-1-iodoethyl]piperidin-1-yl]but-2-en-1-one
SMILESC[C@H](I)C1CCCN(C(=O)/C=C/C(F)(F)F)C1
InChIInChI=1S/C11H15F3INO/c1-8(15)9-3-2-6-16(7-9)10(17)4-5-11(12,13)14/h4-5,8-9H,2-3,6-7H2,1H3/b5-4+/t8-,9?/m0/s1
InChIKeyNQSFQWNCWIWUIR-HKGYXAODSA-N
XLogP3.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.15
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4,4,4-trifluoro-1-[3-[(1S)-1-iodoethyl]piperidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4,4,4-trifluoro-1-[3-[(1S)-1-iodoethyl]piperidin-1-yl]but-2-en-1-one (CID 138549464) is (E)-4,4,4-trifluoro-1-[3-[(1S)-1-iodoethyl]piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4,4,4-trifluoro-1-[3-[(1S)-1-iodoethyl]piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4,4,4-trifluoro-1-[3-[(1S)-1-iodoethyl]piperidin-1-yl]but-2-en-1-one is C[C@H](I)C1CCCN(C(=O)/C=C/C(F)(F)F)C1.
What is the InChIKey of (E)-4,4,4-trifluoro-1-[3-[(1S)-1-iodoethyl]piperidin-1-yl]but-2-en-1-one?
The InChIKey is NQSFQWNCWIWUIR-HKGYXAODSA-N. The full InChI is InChI=1S/C11H15F3INO/c1-8(15)9-3-2-6-16(7-9)10(17)4-5-11(12,13)14/h4-5,8-9H,2-3,6-7H2,1H3/b5-4+/t8-,9?/m0/s1.
What are the key properties of (E)-4,4,4-trifluoro-1-[3-[(1S)-1-iodoethyl]piperidin-1-yl]but-2-en-1-one?
(E)-4,4,4-trifluoro-1-[3-[(1S)-1-iodoethyl]piperidin-1-yl]but-2-en-1-one has a molecular weight of 361.15 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,4-trifluoro-1-[3-[(1S)-1-iodoethyl]piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 138549464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).