3-[[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]-2-phenylpiperidine

C20H21F6NO — CID 123590839

IUPAC3-[[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]-2-phenylpiperidine
SMILESFC(F)(F)C1=CC(C(F)(F)F)CC(COC2CCCNC2c2ccccc2)=C1
InChIInChI=1S/C20H21F6NO/c21-19(22,23)15-9-13(10-16(11-15)20(24,25)26)12-28-17-7-4-8-27-18(17)14-5-2-1-3-6-14/h1-3,5-6,9,11,16-18,27H,4,7-8,10,12H2
InChIKeyRLRIJKCOJIYNHK-UHFFFAOYSA-N
MW405.38 g/mol
LogP5.49
Rot. Bonds4

About 3-[[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]-2-phenylpiperidine

3-[[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]-2-phenylpiperidine (PubChem CID 123590839) has the molecular formula C20H21F6NO and a molecular weight of 405.38 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]-2-phenylpiperidine.

Molecular Properties

Compound Name3-[[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]-2-phenylpiperidine
PubChem CID123590839
Molecular FormulaC20H21F6NO
Molecular Weight405.38 g/mol
Exact Mass405.15
IUPAC Name3-[[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]-2-phenylpiperidine
SMILESFC(F)(F)C1=CC(C(F)(F)F)CC(COC2CCCNC2c2ccccc2)=C1
InChIInChI=1S/C20H21F6NO/c21-19(22,23)15-9-13(10-16(11-15)20(24,25)26)12-28-17-7-4-8-27-18(17)14-5-2-1-3-6-14/h1-3,5-6,9,11,16-18,27H,4,7-8,10,12H2
InChIKeyRLRIJKCOJIYNHK-UHFFFAOYSA-N
XLogP5.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.38
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]-2-phenylpiperidine?
The IUPAC name of 3-[[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]-2-phenylpiperidine (CID 123590839) is 3-[[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]-2-phenylpiperidine.
What is the SMILES notation for 3-[[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]-2-phenylpiperidine?
The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]-2-phenylpiperidine is FC(F)(F)C1=CC(C(F)(F)F)CC(COC2CCCNC2c2ccccc2)=C1.
What is the InChIKey of 3-[[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]-2-phenylpiperidine?
The InChIKey is RLRIJKCOJIYNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6NO/c21-19(22,23)15-9-13(10-16(11-15)20(24,25)26)12-28-17-7-4-8-27-18(17)14-5-2-1-3-6-14/h1-3,5-6,9,11,16-18,27H,4,7-8,10,12H2.
What are the key properties of 3-[[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]-2-phenylpiperidine?
3-[[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]-2-phenylpiperidine has a molecular weight of 405.38 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]-2-phenylpiperidine is sourced from PubChem (CID 123590839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).