(2R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1,2-dimethyl-5-methylidenepiperidine

C19H23F6NO — CID 58633818

IUPAC(2R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1,2-dimethyl-5-methylidenepiperidine
SMILESC=C1CC[C@](C)(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N(C)C1
InChIInChI=1S/C19H23F6NO/c1-12-5-6-17(3,26(4)10-12)11-27-13(2)14-7-15(18(20,21)22)9-16(8-14)19(23,24)25/h7-9,13H,1,5-6,10-11H2,2-4H3/t13-,17-/m1/s1
InChIKeyHMZKINCJURLUEZ-CXAGYDPISA-N
MW395.39 g/mol
LogP5.84
Rot. Bonds4

About (2R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1,2-dimethyl-5-methylidenepiperidine

(2R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1,2-dimethyl-5-methylidenepiperidine (PubChem CID 58633818) has the molecular formula C19H23F6NO and a molecular weight of 395.39 g/mol. Its IUPAC name is (2R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1,2-dimethyl-5-methylidenepiperidine.

Molecular Properties

Compound Name(2R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1,2-dimethyl-5-methylidenepiperidine
PubChem CID58633818
Molecular FormulaC19H23F6NO
Molecular Weight395.39 g/mol
Exact Mass395.17
IUPAC Name(2R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1,2-dimethyl-5-methylidenepiperidine
SMILESC=C1CC[C@](C)(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N(C)C1
InChIInChI=1S/C19H23F6NO/c1-12-5-6-17(3,26(4)10-12)11-27-13(2)14-7-15(18(20,21)22)9-16(8-14)19(23,24)25/h7-9,13H,1,5-6,10-11H2,2-4H3/t13-,17-/m1/s1
InChIKeyHMZKINCJURLUEZ-CXAGYDPISA-N
XLogP5.84
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.39
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1,2-dimethyl-5-methylidenepiperidine?
The IUPAC name of (2R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1,2-dimethyl-5-methylidenepiperidine (CID 58633818) is (2R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1,2-dimethyl-5-methylidenepiperidine.
What is the SMILES notation for (2R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1,2-dimethyl-5-methylidenepiperidine?
The canonical SMILES for (2R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1,2-dimethyl-5-methylidenepiperidine is C=C1CC[C@](C)(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N(C)C1.
What is the InChIKey of (2R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1,2-dimethyl-5-methylidenepiperidine?
The InChIKey is HMZKINCJURLUEZ-CXAGYDPISA-N. The full InChI is InChI=1S/C19H23F6NO/c1-12-5-6-17(3,26(4)10-12)11-27-13(2)14-7-15(18(20,21)22)9-16(8-14)19(23,24)25/h7-9,13H,1,5-6,10-11H2,2-4H3/t13-,17-/m1/s1.
What are the key properties of (2R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1,2-dimethyl-5-methylidenepiperidine?
(2R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1,2-dimethyl-5-methylidenepiperidine has a molecular weight of 395.39 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1,2-dimethyl-5-methylidenepiperidine is sourced from PubChem (CID 58633818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).