1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-propan-2-yloxypiperidine

C24H36F3NO — CID 142475328

IUPAC1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-propan-2-yloxypiperidine
SMILESCC(C)=CC(CC(C)(C)c1ccc(C(F)(F)F)cc1)N1CCC(OC(C)C)CC1
InChIInChI=1S/C24H36F3NO/c1-17(2)15-21(28-13-11-22(12-14-28)29-18(3)4)16-23(5,6)19-7-9-20(10-8-19)24(25,26)27/h7-10,15,18,21-22H,11-14,16H2,1-6H3
InChIKeyBCVHWXMQMYXFMG-UHFFFAOYSA-N
MW411.55 g/mol
LogP6.60
Rot. Bonds7

About 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-propan-2-yloxypiperidine

1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-propan-2-yloxypiperidine (PubChem CID 142475328) has the molecular formula C24H36F3NO and a molecular weight of 411.55 g/mol. Its IUPAC name is 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-propan-2-yloxypiperidine.

Molecular Properties

Compound Name1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-propan-2-yloxypiperidine
PubChem CID142475328
Molecular FormulaC24H36F3NO
Molecular Weight411.55 g/mol
Exact Mass411.27
IUPAC Name1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-propan-2-yloxypiperidine
SMILESCC(C)=CC(CC(C)(C)c1ccc(C(F)(F)F)cc1)N1CCC(OC(C)C)CC1
InChIInChI=1S/C24H36F3NO/c1-17(2)15-21(28-13-11-22(12-14-28)29-18(3)4)16-23(5,6)19-7-9-20(10-8-19)24(25,26)27/h7-10,15,18,21-22H,11-14,16H2,1-6H3
InChIKeyBCVHWXMQMYXFMG-UHFFFAOYSA-N
XLogP6.60
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 56.60
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

Fenpropimorph
CID 93365
Amorolfine
CID 54260
4-(3-(4-(1,1-Dimethylethyl)phenyl)-2-methylpropyl)-2,6-dimethylmorpholine
CID 91695
(S)-cis-fenpropimorph
CID 11833620
Amorolfine hydrochloride
CID 54259
1-[3-(4-Tert-butylphenyl)-2-methylpropyl]piperidin-4-ol
CID 13607663
4-[3-(4-Tert-butylphenyl)propyl]morpholine
CID 137643283
US11214540, Example 6
CID 142475158
US11214540, Example 13
CID 142475191
US11214540, Example 4
CID 142475238
US11214540, Example 7
CID 155138855
US11214540, Example 1
CID 155139233

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-propan-2-yloxypiperidine?
The IUPAC name of 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-propan-2-yloxypiperidine (CID 142475328) is 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-propan-2-yloxypiperidine.
What is the SMILES notation for 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-propan-2-yloxypiperidine?
The canonical SMILES for 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-propan-2-yloxypiperidine is CC(C)=CC(CC(C)(C)c1ccc(C(F)(F)F)cc1)N1CCC(OC(C)C)CC1.
What is the InChIKey of 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-propan-2-yloxypiperidine?
The InChIKey is BCVHWXMQMYXFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F3NO/c1-17(2)15-21(28-13-11-22(12-14-28)29-18(3)4)16-23(5,6)19-7-9-20(10-8-19)24(25,26)27/h7-10,15,18,21-22H,11-14,16H2,1-6H3.
What are the key properties of 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-propan-2-yloxypiperidine?
1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-propan-2-yloxypiperidine has a molecular weight of 411.55 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-propan-2-yloxypiperidine is sourced from PubChem (CID 142475328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).