1-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-ol

C13H18F3NO — CID 162553994

IUPAC1-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-ol
SMILESCC1C=C(N2CCC(O)CC2)C=CC1C(F)(F)F
InChIInChI=1S/C13H18F3NO/c1-9-8-10(2-3-12(9)13(14,15)16)17-6-4-11(18)5-7-17/h2-3,8-9,11-12,18H,4-7H2,1H3
InChIKeyLRAUHMZIUUJBLO-UHFFFAOYSA-N
MW261.29 g/mol
LogP2.71
Rot. Bonds1

About 1-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-ol

1-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-ol (PubChem CID 162553994) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 1-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-ol
PubChem CID162553994
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name1-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-ol
SMILESCC1C=C(N2CCC(O)CC2)C=CC1C(F)(F)F
InChIInChI=1S/C13H18F3NO/c1-9-8-10(2-3-12(9)13(14,15)16)17-6-4-11(18)5-7-17/h2-3,8-9,11-12,18H,4-7H2,1H3
InChIKeyLRAUHMZIUUJBLO-UHFFFAOYSA-N
XLogP2.71
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-ol?
The IUPAC name of 1-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-ol (CID 162553994) is 1-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-ol.
What is the SMILES notation for 1-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-ol?
The canonical SMILES for 1-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-ol is CC1C=C(N2CCC(O)CC2)C=CC1C(F)(F)F.
What is the InChIKey of 1-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-ol?
The InChIKey is LRAUHMZIUUJBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-9-8-10(2-3-12(9)13(14,15)16)17-6-4-11(18)5-7-17/h2-3,8-9,11-12,18H,4-7H2,1H3.
What are the key properties of 1-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-ol?
1-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-ol has a molecular weight of 261.29 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-ol is sourced from PubChem (CID 162553994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).