4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(2,2,2-trifluoroethyl)piperidin-4-ol

C21H29F3N2O — CID 69451783

IUPAC4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(2,2,2-trifluoroethyl)piperidin-4-ol
SMILESCC1(C)CC=C(c2cc(C3(O)CCN(CC(F)(F)F)CC3)ccc2N)CC1
InChIInChI=1S/C21H29F3N2O/c1-19(2)7-5-15(6-8-19)17-13-16(3-4-18(17)25)20(27)9-11-26(12-10-20)14-21(22,23)24/h3-5,13,27H,6-12,14,25H2,1-2H3
InChIKeyOQXVZWPPJJQDOW-UHFFFAOYSA-N
MW382.47 g/mol
LogP4.71
Rot. Bonds3

About 4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(2,2,2-trifluoroethyl)piperidin-4-ol

4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(2,2,2-trifluoroethyl)piperidin-4-ol (PubChem CID 69451783) has the molecular formula C21H29F3N2O and a molecular weight of 382.47 g/mol. Its IUPAC name is 4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(2,2,2-trifluoroethyl)piperidin-4-ol.

Molecular Properties

Compound Name4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(2,2,2-trifluoroethyl)piperidin-4-ol
PubChem CID69451783
Molecular FormulaC21H29F3N2O
Molecular Weight382.47 g/mol
Exact Mass382.22
IUPAC Name4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(2,2,2-trifluoroethyl)piperidin-4-ol
SMILESCC1(C)CC=C(c2cc(C3(O)CCN(CC(F)(F)F)CC3)ccc2N)CC1
InChIInChI=1S/C21H29F3N2O/c1-19(2)7-5-15(6-8-19)17-13-16(3-4-18(17)25)20(27)9-11-26(12-10-20)14-21(22,23)24/h3-5,13,27H,6-12,14,25H2,1-2H3
InChIKeyOQXVZWPPJJQDOW-UHFFFAOYSA-N
XLogP4.71
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(2,2,2-trifluoroethyl)piperidin-4-ol?
The IUPAC name of 4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(2,2,2-trifluoroethyl)piperidin-4-ol (CID 69451783) is 4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(2,2,2-trifluoroethyl)piperidin-4-ol.
What is the SMILES notation for 4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(2,2,2-trifluoroethyl)piperidin-4-ol?
The canonical SMILES for 4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(2,2,2-trifluoroethyl)piperidin-4-ol is CC1(C)CC=C(c2cc(C3(O)CCN(CC(F)(F)F)CC3)ccc2N)CC1.
What is the InChIKey of 4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(2,2,2-trifluoroethyl)piperidin-4-ol?
The InChIKey is OQXVZWPPJJQDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N2O/c1-19(2)7-5-15(6-8-19)17-13-16(3-4-18(17)25)20(27)9-11-26(12-10-20)14-21(22,23)24/h3-5,13,27H,6-12,14,25H2,1-2H3.
What are the key properties of 4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(2,2,2-trifluoroethyl)piperidin-4-ol?
4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(2,2,2-trifluoroethyl)piperidin-4-ol has a molecular weight of 382.47 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(2,2,2-trifluoroethyl)piperidin-4-ol is sourced from PubChem (CID 69451783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).