tert-butyl 4-[(E)-3,3,3-trifluoro-1-(2-methylphenyl)prop-1-en-2-yl]piperazine-1-carboxylate

C19H25F3N2O2 — CID 122389590

IUPACtert-butyl 4-[(E)-3,3,3-trifluoro-1-(2-methylphenyl)prop-1-en-2-yl]piperazine-1-carboxylate
SMILESCc1ccccc1/C=C(/N1CCN(C(=O)OC(C)(C)C)CC1)C(F)(F)F
InChIInChI=1S/C19H25F3N2O2/c1-14-7-5-6-8-15(14)13-16(19(20,21)22)23-9-11-24(12-10-23)17(25)26-18(2,3)4/h5-8,13H,9-12H2,1-4H3/b16-13+
InChIKeyCEECLAHAFVWMMI-DTQAZKPQSA-N
MW370.42 g/mol
LogP4.45
Rot. Bonds2

About tert-butyl 4-[(E)-3,3,3-trifluoro-1-(2-methylphenyl)prop-1-en-2-yl]piperazine-1-carboxylate

tert-butyl 4-[(E)-3,3,3-trifluoro-1-(2-methylphenyl)prop-1-en-2-yl]piperazine-1-carboxylate (PubChem CID 122389590) has the molecular formula C19H25F3N2O2 and a molecular weight of 370.42 g/mol. Its IUPAC name is tert-butyl 4-[(E)-3,3,3-trifluoro-1-(2-methylphenyl)prop-1-en-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-3,3,3-trifluoro-1-(2-methylphenyl)prop-1-en-2-yl]piperazine-1-carboxylate
PubChem CID122389590
Molecular FormulaC19H25F3N2O2
Molecular Weight370.42 g/mol
Exact Mass370.19
IUPAC Nametert-butyl 4-[(E)-3,3,3-trifluoro-1-(2-methylphenyl)prop-1-en-2-yl]piperazine-1-carboxylate
SMILESCc1ccccc1/C=C(/N1CCN(C(=O)OC(C)(C)C)CC1)C(F)(F)F
InChIInChI=1S/C19H25F3N2O2/c1-14-7-5-6-8-15(14)13-16(19(20,21)22)23-9-11-24(12-10-23)17(25)26-18(2,3)4/h5-8,13H,9-12H2,1-4H3/b16-13+
InChIKeyCEECLAHAFVWMMI-DTQAZKPQSA-N
XLogP4.45
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[[2-(trifluoromethyl)phenyl]methylidene]azetidine-1-carboxylate
CID 68851855
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CID 87680525
tert-butyl 4-[(E)-2-(2-fluorophenyl)ethenyl]piperidine-1-carboxylate
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tert-butyl 4-(1,1-difluoro-2-oxo-2-phenylethyl)piperidine-1-carboxylate
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tert-butyl 4-(2,2-diphenylacetyl)piperazine-1-carboxylate
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tert-butyl 4-[4-[(2-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
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4-O-tert-butyl 1-O-(4-methylphenyl) piperazine-1,4-dicarboxylate
CID 89003645
tert-butyl 4-(4-ethenyl-3-methylphenyl)piperazine-1-carboxylate
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CID 69243250

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-3,3,3-trifluoro-1-(2-methylphenyl)prop-1-en-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-3,3,3-trifluoro-1-(2-methylphenyl)prop-1-en-2-yl]piperazine-1-carboxylate (CID 122389590) is tert-butyl 4-[(E)-3,3,3-trifluoro-1-(2-methylphenyl)prop-1-en-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-3,3,3-trifluoro-1-(2-methylphenyl)prop-1-en-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-3,3,3-trifluoro-1-(2-methylphenyl)prop-1-en-2-yl]piperazine-1-carboxylate is Cc1ccccc1/C=C(/N1CCN(C(=O)OC(C)(C)C)CC1)C(F)(F)F.
What is the InChIKey of tert-butyl 4-[(E)-3,3,3-trifluoro-1-(2-methylphenyl)prop-1-en-2-yl]piperazine-1-carboxylate?
The InChIKey is CEECLAHAFVWMMI-DTQAZKPQSA-N. The full InChI is InChI=1S/C19H25F3N2O2/c1-14-7-5-6-8-15(14)13-16(19(20,21)22)23-9-11-24(12-10-23)17(25)26-18(2,3)4/h5-8,13H,9-12H2,1-4H3/b16-13+.
What are the key properties of tert-butyl 4-[(E)-3,3,3-trifluoro-1-(2-methylphenyl)prop-1-en-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[(E)-3,3,3-trifluoro-1-(2-methylphenyl)prop-1-en-2-yl]piperazine-1-carboxylate has a molecular weight of 370.42 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-3,3,3-trifluoro-1-(2-methylphenyl)prop-1-en-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 122389590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).