methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate

C14H17F3N2O2 — CID 166158628

IUPACmethyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2CN(CC(F)(F)F)CCN2)cc1
InChIInChI=1S/C14H17F3N2O2/c1-21-13(20)11-4-2-10(3-5-11)12-8-19(7-6-18-12)9-14(15,16)17/h2-5,12,18H,6-9H2,1H3
InChIKeyFSGSJOFWNDQREU-UHFFFAOYSA-N
MW302.30 g/mol
LogP1.98
Rot. Bonds3

About methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate

methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate (PubChem CID 166158628) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate
PubChem CID166158628
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Namemethyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2CN(CC(F)(F)F)CCN2)cc1
InChIInChI=1S/C14H17F3N2O2/c1-21-13(20)11-4-2-10(3-5-11)12-8-19(7-6-18-12)9-14(15,16)17/h2-5,12,18H,6-9H2,1H3
InChIKeyFSGSJOFWNDQREU-UHFFFAOYSA-N
XLogP1.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 4-(piperidin-1-ylmethyl)benzoate
CID 782306
Benzoic acid, 4-[(octadecylamino)carbonyl]-, methyl ester
CID 81781
Methyl 4-[[1-(dimethylamino)cyclohexyl]methylcarbamothioyl]benzoate
CID 2538196
N-isopropyl-4-[(2,2,2-trifluoroethoxy)methyl]benzamide
CID 891620
4-(Phenyl-piperazin-1-yl-methyl)-benzoic acid methyl ester
CID 10804905
4-(Phenyl-piperazin-1-yl-methyl)-benzoic acid
CID 10827784
Methyl 4''-{[({1-[(3,3,3-trifluoropropanoyl)amino]cyclopropyl}carbonyl)amino]methyl}-1,1''-biphenyl-2-carboxylate
CID 11546560
4-(4-{3-[2-(3-Trifluoromethyl-benzoylamino)-acetylamino]-azetidin-1-yl}-cyclohexyl)-benzoic acid methyl ester
CID 49763685
Methyl 4-(3-nitro-6-oxopiperidin-2-yl)benzoate
CID 2891958
Methyl 4-(piperidin-4-yl)benzoate hydrochloride
CID 42614593
Methyl 4-((4-methylpiperazin-1-yl)methyl)benzoate
CID 782222
methyl 4-[(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzoate
CID 10432041

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate?
The IUPAC name of methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate (CID 166158628) is methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate?
The canonical SMILES for methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate is COC(=O)c1ccc(C2CN(CC(F)(F)F)CCN2)cc1.
What is the InChIKey of methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate?
The InChIKey is FSGSJOFWNDQREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-21-13(20)11-4-2-10(3-5-11)12-8-19(7-6-18-12)9-14(15,16)17/h2-5,12,18H,6-9H2,1H3.
What are the key properties of methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate?
methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate has a molecular weight of 302.30 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate is sourced from PubChem (CID 166158628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).