[(2R,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl 2-fluorobenzoate

C21H21F4NO2 — CID 96504413

IUPAC[(2R,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl 2-fluorobenzoate
SMILESCN1CCC[C@@H](COC(=O)c2ccccc2F)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H21F4NO2/c1-26-12-4-5-15(13-28-20(27)17-6-2-3-7-18(17)22)19(26)14-8-10-16(11-9-14)21(23,24)25/h2-3,6-11,15,19H,4-5,12-13H2,1H3/t15-,19?/m0/s1
InChIKeyWSPOOGDTPZVEJW-FUKCDUGKSA-N
MW395.40 g/mol
LogP5.08
Rot. Bonds4

About [(2R,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl 2-fluorobenzoate

[(2R,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl 2-fluorobenzoate (PubChem CID 96504413) has the molecular formula C21H21F4NO2 and a molecular weight of 395.40 g/mol. Its IUPAC name is [(2R,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl 2-fluorobenzoate.

Molecular Properties

Compound Name[(2R,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl 2-fluorobenzoate
PubChem CID96504413
Molecular FormulaC21H21F4NO2
Molecular Weight395.40 g/mol
Exact Mass395.15
IUPAC Name[(2R,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl 2-fluorobenzoate
SMILESCN1CCC[C@@H](COC(=O)c2ccccc2F)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H21F4NO2/c1-26-12-4-5-15(13-28-20(27)17-6-2-3-7-18(17)22)19(26)14-8-10-16(11-9-14)21(23,24)25/h2-3,6-11,15,19H,4-5,12-13H2,1H3/t15-,19?/m0/s1
InChIKeyWSPOOGDTPZVEJW-FUKCDUGKSA-N
XLogP5.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.40
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl 2-fluorobenzoate?
The IUPAC name of [(2R,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl 2-fluorobenzoate (CID 96504413) is [(2R,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl 2-fluorobenzoate.
What is the SMILES notation for [(2R,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl 2-fluorobenzoate?
The canonical SMILES for [(2R,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl 2-fluorobenzoate is CN1CCC[C@@H](COC(=O)c2ccccc2F)C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(2R,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl 2-fluorobenzoate?
The InChIKey is WSPOOGDTPZVEJW-FUKCDUGKSA-N. The full InChI is InChI=1S/C21H21F4NO2/c1-26-12-4-5-15(13-28-20(27)17-6-2-3-7-18(17)22)19(26)14-8-10-16(11-9-14)21(23,24)25/h2-3,6-11,15,19H,4-5,12-13H2,1H3/t15-,19?/m0/s1.
What are the key properties of [(2R,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl 2-fluorobenzoate?
[(2R,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl 2-fluorobenzoate has a molecular weight of 395.40 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl 2-fluorobenzoate is sourced from PubChem (CID 96504413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).