ethyl 3-[4-(trifluoromethyl)piperazin-1-yl]propanoate

C10H17F3N2O2 — CID 174410956

IUPACethyl 3-[4-(trifluoromethyl)piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(C(F)(F)F)CC1
InChIInChI=1S/C10H17F3N2O2/c1-2-17-9(16)3-4-14-5-7-15(8-6-14)10(11,12)13/h2-8H2,1H3
InChIKeyXORJQAFHVJZFTJ-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.08
Rot. Bonds4

About ethyl 3-[4-(trifluoromethyl)piperazin-1-yl]propanoate

ethyl 3-[4-(trifluoromethyl)piperazin-1-yl]propanoate (PubChem CID 174410956) has the molecular formula C10H17F3N2O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is ethyl 3-[4-(trifluoromethyl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(trifluoromethyl)piperazin-1-yl]propanoate
PubChem CID174410956
Molecular FormulaC10H17F3N2O2
Molecular Weight254.25 g/mol
Exact Mass254.12
IUPAC Nameethyl 3-[4-(trifluoromethyl)piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(C(F)(F)F)CC1
InChIInChI=1S/C10H17F3N2O2/c1-2-17-9(16)3-4-14-5-7-15(8-6-14)10(11,12)13/h2-8H2,1H3
InChIKeyXORJQAFHVJZFTJ-UHFFFAOYSA-N
XLogP1.08
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[3-(3-ethoxy-3-oxopropyl)imidazolidin-1-yl]propanoate
CID 139659008
ethyl 3-[7-(3-ethoxy-3-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoate
CID 132559455
tert-butyl 4-(3-ethoxy-3-oxopropyl)piperazine-1-carboxylate
CID 23000690
ethyl 3-(4,4-dimethylpiperidin-1-yl)propanoate
CID 62922576
ethyl 3-[4-(hydroxymethyl)piperidin-1-yl]propanoate
CID 43365504
2,2-dimethylbutyl 3-(aziridin-1-yl)propanoate
CID 173358010
copper;ethyl 3-(4,8,11-trimethyl-1,4,8,11-tetrazacyclotetradec-1-yl)propanoate;diperchlorate
CID 71677141
ethyl 5-(azetidin-1-yl)pentanoate
CID 166535323
butyl 3-(aziridin-1-yl)propanoate;methane
CID 160985577
ethyl 4-piperidin-1-ylbutanoate
CID 14044356
ethyl 3-[4-(methylcarbamoyl)piperidin-1-yl]propanoate
CID 60705415
3-[7-(carboxymethyl)-4,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 129038037

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(trifluoromethyl)piperazin-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-(trifluoromethyl)piperazin-1-yl]propanoate (CID 174410956) is ethyl 3-[4-(trifluoromethyl)piperazin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-(trifluoromethyl)piperazin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-(trifluoromethyl)piperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(C(F)(F)F)CC1.
What is the InChIKey of ethyl 3-[4-(trifluoromethyl)piperazin-1-yl]propanoate?
The InChIKey is XORJQAFHVJZFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O2/c1-2-17-9(16)3-4-14-5-7-15(8-6-14)10(11,12)13/h2-8H2,1H3.
What are the key properties of ethyl 3-[4-(trifluoromethyl)piperazin-1-yl]propanoate?
ethyl 3-[4-(trifluoromethyl)piperazin-1-yl]propanoate has a molecular weight of 254.25 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(trifluoromethyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 174410956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).