[3-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate

C15H14F6N2O3 — CID 91749995

IUPAC[3-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1cccc(CN2CCN(C(=O)C(F)(F)F)CC2)c1)C(F)(F)F
InChIInChI=1S/C15H14F6N2O3/c16-14(17,18)12(24)23-6-4-22(5-7-23)9-10-2-1-3-11(8-10)26-13(25)15(19,20)21/h1-3,8H,4-7,9H2
InChIKeyTXJMIQBSJGYMTN-UHFFFAOYSA-N
MW384.28 g/mol
LogP2.36
Rot. Bonds3

About [3-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate

[3-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 91749995) has the molecular formula C15H14F6N2O3 and a molecular weight of 384.28 g/mol. Its IUPAC name is [3-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate
PubChem CID91749995
Molecular FormulaC15H14F6N2O3
Molecular Weight384.28 g/mol
Exact Mass384.09
IUPAC Name[3-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1cccc(CN2CCN(C(=O)C(F)(F)F)CC2)c1)C(F)(F)F
InChIInChI=1S/C15H14F6N2O3/c16-14(17,18)12(24)23-6-4-22(5-7-23)9-10-2-1-3-11(8-10)26-13(25)15(19,20)21/h1-3,8H,4-7,9H2
InChIKeyTXJMIQBSJGYMTN-UHFFFAOYSA-N
XLogP2.36
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 19323616
2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 19295103
4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid
CID 68722428
4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide
CID 154014977
4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid
CID 67151233
4-[[3-(3,5-difluorophenoxy)phenyl]methyl]piperazine-1-carboxylic acid
CID 142760368
4-[(3-phenylmethoxyphenyl)methyl]piperazine-1-carboxylic acid
CID 68724845
4-[[3-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid
CID 142760380
4-[[3-(3,4-difluorophenoxy)phenyl]methyl]piperazine-1-carboxylic acid
CID 142760370
1-(4-benzylpiperazin-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
CID 3089162
[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19323183

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate (CID 91749995) is [3-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate is O=C(Oc1cccc(CN2CCN(C(=O)C(F)(F)F)CC2)c1)C(F)(F)F.
What is the InChIKey of [3-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate?
The InChIKey is TXJMIQBSJGYMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F6N2O3/c16-14(17,18)12(24)23-6-4-22(5-7-23)9-10-2-1-3-11(8-10)26-13(25)15(19,20)21/h1-3,8H,4-7,9H2.
What are the key properties of [3-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate?
[3-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 384.28 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91749995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).