4,4,4-trifluoro-1-[4-[(6-methyl-2-pyridinyl)methylidene]piperidin-1-yl]butan-1-one

C16H19F3N2O — CID 71032503

IUPAC4,4,4-trifluoro-1-[4-[(6-methyl-2-pyridinyl)methylidene]piperidin-1-yl]butan-1-one
SMILESCc1cccc(C=C2CCN(C(=O)CCC(F)(F)F)CC2)n1
InChIInChI=1S/C16H19F3N2O/c1-12-3-2-4-14(20-12)11-13-6-9-21(10-7-13)15(22)5-8-16(17,18)19/h2-4,11H,5-10H2,1H3
InChIKeyMFWGURBLNNTPHT-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.74
Rot. Bonds3

About 4,4,4-trifluoro-1-[4-[(6-methyl-2-pyridinyl)methylidene]piperidin-1-yl]butan-1-one

4,4,4-trifluoro-1-[4-[(6-methyl-2-pyridinyl)methylidene]piperidin-1-yl]butan-1-one (PubChem CID 71032503) has the molecular formula C16H19F3N2O and a molecular weight of 312.33 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-[(6-methyl-2-pyridinyl)methylidene]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[4-[(6-methyl-2-pyridinyl)methylidene]piperidin-1-yl]butan-1-one
PubChem CID71032503
Molecular FormulaC16H19F3N2O
Molecular Weight312.33 g/mol
Exact Mass312.14
IUPAC Name4,4,4-trifluoro-1-[4-[(6-methyl-2-pyridinyl)methylidene]piperidin-1-yl]butan-1-one
SMILESCc1cccc(C=C2CCN(C(=O)CCC(F)(F)F)CC2)n1
InChIInChI=1S/C16H19F3N2O/c1-12-3-2-4-14(20-12)11-13-6-9-21(10-7-13)15(22)5-8-16(17,18)19/h2-4,11H,5-10H2,1H3
InChIKeyMFWGURBLNNTPHT-UHFFFAOYSA-N
XLogP3.74
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-[(6-methyl-2-pyridinyl)methylidene]piperidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[4-[(6-methyl-2-pyridinyl)methylidene]piperidin-1-yl]butan-1-one (CID 71032503) is 4,4,4-trifluoro-1-[4-[(6-methyl-2-pyridinyl)methylidene]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[4-[(6-methyl-2-pyridinyl)methylidene]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[4-[(6-methyl-2-pyridinyl)methylidene]piperidin-1-yl]butan-1-one is Cc1cccc(C=C2CCN(C(=O)CCC(F)(F)F)CC2)n1.
What is the InChIKey of 4,4,4-trifluoro-1-[4-[(6-methyl-2-pyridinyl)methylidene]piperidin-1-yl]butan-1-one?
The InChIKey is MFWGURBLNNTPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O/c1-12-3-2-4-14(20-12)11-13-6-9-21(10-7-13)15(22)5-8-16(17,18)19/h2-4,11H,5-10H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-[4-[(6-methyl-2-pyridinyl)methylidene]piperidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[4-[(6-methyl-2-pyridinyl)methylidene]piperidin-1-yl]butan-1-one has a molecular weight of 312.33 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[4-[(6-methyl-2-pyridinyl)methylidene]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 71032503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).