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

C21H30F3NO — CID 142475099

IUPAC1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-ol
SMILESCC(C)=CC(CC(C)(C)c1ccc(C(F)(F)F)cc1)N1CCC(O)CC1
InChIInChI=1S/C21H30F3NO/c1-15(2)13-18(25-11-9-19(26)10-12-25)14-20(3,4)16-5-7-17(8-6-16)21(22,23)24/h5-8,13,18-19,26H,9-12,14H2,1-4H3
InChIKeyLAFQLJGWEFOSBF-UHFFFAOYSA-N
MW369.47 g/mol
LogP5.16
Rot. Bonds5

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

1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-ol (PubChem CID 142475099) has the molecular formula C21H30F3NO and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-ol
PubChem CID142475099
Molecular FormulaC21H30F3NO
Molecular Weight369.47 g/mol
Exact Mass369.23
IUPAC Name1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-ol
SMILESCC(C)=CC(CC(C)(C)c1ccc(C(F)(F)F)cc1)N1CCC(O)CC1
InChIInChI=1S/C21H30F3NO/c1-15(2)13-18(25-11-9-19(26)10-12-25)14-20(3,4)16-5-7-17(8-6-16)21(22,23)24/h5-8,13,18-19,26H,9-12,14H2,1-4H3
InChIKeyLAFQLJGWEFOSBF-UHFFFAOYSA-N
XLogP5.16
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.47
LogP ≤ 55.16
H-Bond Donors ≤ 51
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 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-ol?
The IUPAC name of 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-ol (CID 142475099) is 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-ol.
What is the SMILES notation for 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-ol?
The canonical SMILES for 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-ol is CC(C)=CC(CC(C)(C)c1ccc(C(F)(F)F)cc1)N1CCC(O)CC1.
What is the InChIKey of 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-ol?
The InChIKey is LAFQLJGWEFOSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3NO/c1-15(2)13-18(25-11-9-19(26)10-12-25)14-20(3,4)16-5-7-17(8-6-16)21(22,23)24/h5-8,13,18-19,26H,9-12,14H2,1-4H3.
What are the key properties of 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-ol?
1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-ol has a molecular weight of 369.47 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 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]piperidin-4-ol is sourced from PubChem (CID 142475099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).