1-butyl-4-[4-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-ol

C17H26F3NO — CID 162581636

IUPAC1-butyl-4-[4-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-ol
SMILESCCCCN1CCC(O)(C2=CCC(C)C(C(F)(F)F)=C2)CC1
InChIInChI=1S/C17H26F3NO/c1-3-4-9-21-10-7-16(22,8-11-21)14-6-5-13(2)15(12-14)17(18,19)20/h6,12-13,22H,3-5,7-11H2,1-2H3
InChIKeyLSELEGBRGIDGFA-UHFFFAOYSA-N
MW317.40 g/mol
LogP4.07
Rot. Bonds4

About 1-butyl-4-[4-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-ol

1-butyl-4-[4-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-ol (PubChem CID 162581636) has the molecular formula C17H26F3NO and a molecular weight of 317.40 g/mol. Its IUPAC name is 1-butyl-4-[4-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-butyl-4-[4-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-ol
PubChem CID162581636
Molecular FormulaC17H26F3NO
Molecular Weight317.40 g/mol
Exact Mass317.20
IUPAC Name1-butyl-4-[4-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-ol
SMILESCCCCN1CCC(O)(C2=CCC(C)C(C(F)(F)F)=C2)CC1
InChIInChI=1S/C17H26F3NO/c1-3-4-9-21-10-7-16(22,8-11-21)14-6-5-13(2)15(12-14)17(18,19)20/h6,12-13,22H,3-5,7-11H2,1-2H3
InChIKeyLSELEGBRGIDGFA-UHFFFAOYSA-N
XLogP4.07
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[4-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-ol?
The IUPAC name of 1-butyl-4-[4-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-ol (CID 162581636) is 1-butyl-4-[4-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-ol.
What is the SMILES notation for 1-butyl-4-[4-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-ol?
The canonical SMILES for 1-butyl-4-[4-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-ol is CCCCN1CCC(O)(C2=CCC(C)C(C(F)(F)F)=C2)CC1.
What is the InChIKey of 1-butyl-4-[4-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-ol?
The InChIKey is LSELEGBRGIDGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3NO/c1-3-4-9-21-10-7-16(22,8-11-21)14-6-5-13(2)15(12-14)17(18,19)20/h6,12-13,22H,3-5,7-11H2,1-2H3.
What are the key properties of 1-butyl-4-[4-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-ol?
1-butyl-4-[4-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-ol has a molecular weight of 317.40 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-ol is sourced from PubChem (CID 162581636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).