methyl 2-[3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetate

C14H17F3N2O2 — CID 59201208

IUPACmethyl 2-[3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCNC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C14H17F3N2O2/c1-21-13(20)9-19-7-6-18-12(8-19)10-2-4-11(5-3-10)14(15,16)17/h2-5,12,18H,6-9H2,1H3
InChIKeyVLTHSVIDVCRTKT-UHFFFAOYSA-N
MW302.30 g/mol
LogP1.82
Rot. Bonds3

About methyl 2-[3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetate

methyl 2-[3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetate (PubChem CID 59201208) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is methyl 2-[3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetate
PubChem CID59201208
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Namemethyl 2-[3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCNC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C14H17F3N2O2/c1-21-13(20)9-19-7-6-18-12(8-19)10-2-4-11(5-3-10)14(15,16)17/h2-5,12,18H,6-9H2,1H3
InChIKeyVLTHSVIDVCRTKT-UHFFFAOYSA-N
XLogP1.82
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 ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate
CID 166158628
ethane;methyl 2-[2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 143569533
methyl 2-[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]acetate
CID 71981585
methyl (2S)-4-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 90745513
methyl (2S,5S)-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate
CID 96530381
methyl (2R,5R)-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate
CID 96530379
methyl 6-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate
CID 117168204
methyl (2S,5R)-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate
CID 96530377
methyl (2S)-2-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 126559278
ethane;3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 177060331
2-piperazin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 62880126
methyl 2-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]acetate
CID 95727046

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetate (CID 59201208) is methyl 2-[3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetate is COC(=O)CN1CCNC(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of methyl 2-[3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetate?
The InChIKey is VLTHSVIDVCRTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-21-13(20)9-19-7-6-18-12(8-19)10-2-4-11(5-3-10)14(15,16)17/h2-5,12,18H,6-9H2,1H3.
What are the key properties of methyl 2-[3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetate?
methyl 2-[3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetate has a molecular weight of 302.30 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetate is sourced from PubChem (CID 59201208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).