2-methyl-5-propan-2-yl-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenol;hydrochloride

C23H30ClF3N2O2 — CID 24841429

IUPAC2-methyl-5-propan-2-yl-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenol;hydrochloride
SMILESCc1cc(OCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(C(C)C)cc1O.Cl
InChIInChI=1S/C23H29F3N2O2.ClH/c1-16(2)20-15-21(29)17(3)13-22(20)30-12-11-27-7-9-28(10-8-27)19-6-4-5-18(14-19)23(24,25)26;/h4-6,13-16,29H,7-12H2,1-3H3;1H
InChIKeyKRZGJAVXCXJJOA-UHFFFAOYSA-N
MW458.95 g/mol
LogP5.47
Rot. Bonds6

About 2-methyl-5-propan-2-yl-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenol;hydrochloride

2-methyl-5-propan-2-yl-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenol;hydrochloride (PubChem CID 24841429) has the molecular formula C23H30ClF3N2O2 and a molecular weight of 458.95 g/mol. Its IUPAC name is 2-methyl-5-propan-2-yl-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenol;hydrochloride.

Molecular Properties

Compound Name2-methyl-5-propan-2-yl-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenol;hydrochloride
PubChem CID24841429
Molecular FormulaC23H30ClF3N2O2
Molecular Weight458.95 g/mol
Exact Mass458.19
IUPAC Name2-methyl-5-propan-2-yl-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenol;hydrochloride
SMILESCc1cc(OCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(C(C)C)cc1O.Cl
InChIInChI=1S/C23H29F3N2O2.ClH/c1-16(2)20-15-21(29)17(3)13-22(20)30-12-11-27-7-9-28(10-8-27)19-6-4-5-18(14-19)23(24,25)26;/h4-6,13-16,29H,7-12H2,1-3H3;1H
InChIKeyKRZGJAVXCXJJOA-UHFFFAOYSA-N
XLogP5.47
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.95
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-propan-2-yl-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenol;hydrochloride?
The IUPAC name of 2-methyl-5-propan-2-yl-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenol;hydrochloride (CID 24841429) is 2-methyl-5-propan-2-yl-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenol;hydrochloride.
What is the SMILES notation for 2-methyl-5-propan-2-yl-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenol;hydrochloride?
The canonical SMILES for 2-methyl-5-propan-2-yl-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenol;hydrochloride is Cc1cc(OCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(C(C)C)cc1O.Cl.
What is the InChIKey of 2-methyl-5-propan-2-yl-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenol;hydrochloride?
The InChIKey is KRZGJAVXCXJJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N2O2.ClH/c1-16(2)20-15-21(29)17(3)13-22(20)30-12-11-27-7-9-28(10-8-27)19-6-4-5-18(14-19)23(24,25)26;/h4-6,13-16,29H,7-12H2,1-3H3;1H.
What are the key properties of 2-methyl-5-propan-2-yl-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenol;hydrochloride?
2-methyl-5-propan-2-yl-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenol;hydrochloride has a molecular weight of 458.95 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-propan-2-yl-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenol;hydrochloride is sourced from PubChem (CID 24841429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).