(4-benzhydrylidenepiperidin-1-yl) 2,2,2-trifluoroacetate

C20H18F3NO2 — CID 67359011

IUPAC(4-benzhydrylidenepiperidin-1-yl) 2,2,2-trifluoroacetate
SMILESO=C(ON1CCC(=C(c2ccccc2)c2ccccc2)CC1)C(F)(F)F
InChIInChI=1S/C20H18F3NO2/c21-20(22,23)19(25)26-24-13-11-17(12-14-24)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10H,11-14H2
InChIKeyNKQLGZGIXVNBSR-UHFFFAOYSA-N
MW361.36 g/mol
LogP4.60
Rot. Bonds3

About (4-benzhydrylidenepiperidin-1-yl) 2,2,2-trifluoroacetate

(4-benzhydrylidenepiperidin-1-yl) 2,2,2-trifluoroacetate (PubChem CID 67359011) has the molecular formula C20H18F3NO2 and a molecular weight of 361.36 g/mol. Its IUPAC name is (4-benzhydrylidenepiperidin-1-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4-benzhydrylidenepiperidin-1-yl) 2,2,2-trifluoroacetate
PubChem CID67359011
Molecular FormulaC20H18F3NO2
Molecular Weight361.36 g/mol
Exact Mass361.13
IUPAC Name(4-benzhydrylidenepiperidin-1-yl) 2,2,2-trifluoroacetate
SMILESO=C(ON1CCC(=C(c2ccccc2)c2ccccc2)CC1)C(F)(F)F
InChIInChI=1S/C20H18F3NO2/c21-20(22,23)19(25)26-24-13-11-17(12-14-24)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10H,11-14H2
InChIKeyNKQLGZGIXVNBSR-UHFFFAOYSA-N
XLogP4.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylidenepiperidin-1-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (4-benzhydrylidenepiperidin-1-yl) 2,2,2-trifluoroacetate (CID 67359011) is (4-benzhydrylidenepiperidin-1-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (4-benzhydrylidenepiperidin-1-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (4-benzhydrylidenepiperidin-1-yl) 2,2,2-trifluoroacetate is O=C(ON1CCC(=C(c2ccccc2)c2ccccc2)CC1)C(F)(F)F.
What is the InChIKey of (4-benzhydrylidenepiperidin-1-yl) 2,2,2-trifluoroacetate?
The InChIKey is NKQLGZGIXVNBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO2/c21-20(22,23)19(25)26-24-13-11-17(12-14-24)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10H,11-14H2.
What are the key properties of (4-benzhydrylidenepiperidin-1-yl) 2,2,2-trifluoroacetate?
(4-benzhydrylidenepiperidin-1-yl) 2,2,2-trifluoroacetate has a molecular weight of 361.36 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylidenepiperidin-1-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 67359011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).