1-benzyl-4-[1-[3-(trifluoromethyl)phenyl]prop-2-enoxymethyl]piperidine

C23H26F3NO — CID 19022856

IUPAC1-benzyl-4-[1-[3-(trifluoromethyl)phenyl]prop-2-enoxymethyl]piperidine
SMILESC=CC(OCC1CCN(Cc2ccccc2)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H26F3NO/c1-2-22(20-9-6-10-21(15-20)23(24,25)26)28-17-19-11-13-27(14-12-19)16-18-7-4-3-5-8-18/h2-10,15,19,22H,1,11-14,16-17H2
InChIKeyTWVJIBVJJMYEOW-UHFFFAOYSA-N
MW389.46 g/mol
LogP5.86
Rot. Bonds7

About 1-benzyl-4-[1-[3-(trifluoromethyl)phenyl]prop-2-enoxymethyl]piperidine

1-benzyl-4-[1-[3-(trifluoromethyl)phenyl]prop-2-enoxymethyl]piperidine (PubChem CID 19022856) has the molecular formula C23H26F3NO and a molecular weight of 389.46 g/mol. Its IUPAC name is 1-benzyl-4-[1-[3-(trifluoromethyl)phenyl]prop-2-enoxymethyl]piperidine.

Molecular Properties

Compound Name1-benzyl-4-[1-[3-(trifluoromethyl)phenyl]prop-2-enoxymethyl]piperidine
PubChem CID19022856
Molecular FormulaC23H26F3NO
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name1-benzyl-4-[1-[3-(trifluoromethyl)phenyl]prop-2-enoxymethyl]piperidine
SMILESC=CC(OCC1CCN(Cc2ccccc2)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H26F3NO/c1-2-22(20-9-6-10-21(15-20)23(24,25)26)28-17-19-11-13-27(14-12-19)16-18-7-4-3-5-8-18/h2-10,15,19,22H,1,11-14,16-17H2
InChIKeyTWVJIBVJJMYEOW-UHFFFAOYSA-N
XLogP5.86
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.46
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-phenoxy-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride
CID 117068516
1-(1-benzylpiperidin-4-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 86972447
4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 80679005
N-[(R)-cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]-1-(pyridin-4-ylmethyl)piperidin-4-amine
CID 154756138
N-[(2-aminophenyl)-phenylmethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 139982347
1-benzyl-4-(phenoxymethyl)piperidine
CID 18919890
1-benzyl-3-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 110535914
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
CID 119905166
4-[(4-benzylpiperidin-1-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42850871
2-phenyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 10948807
4-benzyl-1-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine
CID 23294464
1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 23609211

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[1-[3-(trifluoromethyl)phenyl]prop-2-enoxymethyl]piperidine?
The IUPAC name of 1-benzyl-4-[1-[3-(trifluoromethyl)phenyl]prop-2-enoxymethyl]piperidine (CID 19022856) is 1-benzyl-4-[1-[3-(trifluoromethyl)phenyl]prop-2-enoxymethyl]piperidine.
What is the SMILES notation for 1-benzyl-4-[1-[3-(trifluoromethyl)phenyl]prop-2-enoxymethyl]piperidine?
The canonical SMILES for 1-benzyl-4-[1-[3-(trifluoromethyl)phenyl]prop-2-enoxymethyl]piperidine is C=CC(OCC1CCN(Cc2ccccc2)CC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-benzyl-4-[1-[3-(trifluoromethyl)phenyl]prop-2-enoxymethyl]piperidine?
The InChIKey is TWVJIBVJJMYEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO/c1-2-22(20-9-6-10-21(15-20)23(24,25)26)28-17-19-11-13-27(14-12-19)16-18-7-4-3-5-8-18/h2-10,15,19,22H,1,11-14,16-17H2.
What are the key properties of 1-benzyl-4-[1-[3-(trifluoromethyl)phenyl]prop-2-enoxymethyl]piperidine?
1-benzyl-4-[1-[3-(trifluoromethyl)phenyl]prop-2-enoxymethyl]piperidine has a molecular weight of 389.46 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[1-[3-(trifluoromethyl)phenyl]prop-2-enoxymethyl]piperidine is sourced from PubChem (CID 19022856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).