tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate

C18H25F3N2O3 — CID 178151027

IUPACtert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H25F3N2O3/c1-17(2,3)26-16(25)23-10-8-22(9-11-23)12-15(24)13-4-6-14(7-5-13)18(19,20)21/h4-7,15,24H,8-12H2,1-3H3
InChIKeyPRJOZIYCNVNNMK-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.29
Rot. Bonds3

About tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate (PubChem CID 178151027) has the molecular formula C18H25F3N2O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
PubChem CID178151027
Molecular FormulaC18H25F3N2O3
Molecular Weight374.40 g/mol
Exact Mass374.18
IUPAC Nametert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H25F3N2O3/c1-17(2,3)26-16(25)23-10-8-22(9-11-23)12-15(24)13-4-6-14(7-5-13)18(19,20)21/h4-7,15,24H,8-12H2,1-3H3
InChIKeyPRJOZIYCNVNNMK-UHFFFAOYSA-N
XLogP3.29
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 178149636
tert-butyl 4-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 56771178
tert-butyl 4-[2-(3-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 56771184
(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 7009980
tert-butyl 4-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboxylate
CID 54595637
2-(azepan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanol
CID 117244530
tert-butyl 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carboxylate
CID 142725669
tert-butyl 4-hydroxy-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
CID 163385509
tert-butyl 4-[(2S)-2-hydroxybutyl]piperazine-1-carboxylate
CID 124576249
tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]piperazine-1-carboxylate
CID 68854054
tert-butyl 4-(2-hydroxy-2-pyridin-2-ylethyl)piperazine-1-carboxylate
CID 82045302
tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate (CID 178151027) is tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC(O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate?
The InChIKey is PRJOZIYCNVNNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O3/c1-17(2,3)26-16(25)23-10-8-22(9-11-23)12-15(24)13-4-6-14(7-5-13)18(19,20)21/h4-7,15,24H,8-12H2,1-3H3.
What are the key properties of tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate has a molecular weight of 374.40 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 178151027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).