ethyl 4-[3-(2,3,4-trifluoroanilino)propanoyl]piperazine-1-carboxylate

C16H20F3N3O3 — CID 109029120

IUPACethyl 4-[3-(2,3,4-trifluoroanilino)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCNc2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C16H20F3N3O3/c1-2-25-16(24)22-9-7-21(8-10-22)13(23)5-6-20-12-4-3-11(17)14(18)15(12)19/h3-4,20H,2,5-10H2,1H3
InChIKeyCSMFIIZFCHXPNJ-UHFFFAOYSA-N
MW359.35 g/mol
LogP2.21
Rot. Bonds5

About ethyl 4-[3-(2,3,4-trifluoroanilino)propanoyl]piperazine-1-carboxylate

ethyl 4-[3-(2,3,4-trifluoroanilino)propanoyl]piperazine-1-carboxylate (PubChem CID 109029120) has the molecular formula C16H20F3N3O3 and a molecular weight of 359.35 g/mol. Its IUPAC name is ethyl 4-[3-(2,3,4-trifluoroanilino)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2,3,4-trifluoroanilino)propanoyl]piperazine-1-carboxylate
PubChem CID109029120
Molecular FormulaC16H20F3N3O3
Molecular Weight359.35 g/mol
Exact Mass359.15
IUPAC Nameethyl 4-[3-(2,3,4-trifluoroanilino)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCNc2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C16H20F3N3O3/c1-2-25-16(24)22-9-7-21(8-10-22)13(23)5-6-20-12-4-3-11(17)14(18)15(12)19/h3-4,20H,2,5-10H2,1H3
InChIKeyCSMFIIZFCHXPNJ-UHFFFAOYSA-N
XLogP2.21
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-(2,4-dichloroanilino)propanoyl]piperazine-1-carboxylate
CID 109029107
ethyl 4-[3-(5-chloro-2-methylanilino)propanoyl]piperazine-1-carboxylate
CID 109029055
ethyl 4-[3-oxo-3-(2,3,4-trifluoroanilino)propyl]piperazine-1-carboxylate
CID 109029204
ethyl 4-[3-(5-chloro-2-methoxyanilino)propanoyl]piperazine-1-carboxylate
CID 47824668
ethyl 4-[3-[4-(diethylamino)-2-methylanilino]propanoyl]piperazine-1-carboxylate
CID 109029114
ethyl 4-[3-(2-bromoanilino)propanoyl]piperazine-1-carboxylate
CID 109029092
ethyl 4-[3-(3-chloro-2-methylanilino)propanoyl]piperazine-1-carboxylate
CID 109029054
ethyl 4-[3-(2-chloro-5-methoxycarbonylanilino)propanoyl]piperazine-1-carboxylate
CID 109029083
1-(3-methylpiperidin-1-yl)-3-(2,3,4-trifluoroanilino)propan-1-one
CID 109032918
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2,3,4-trifluoroanilino)propan-1-one
CID 109028466
ethyl 4-[2-(2,4-difluoroanilino)acetyl]piperazine-1-carboxylate
CID 109003914
ethyl 4-[2-(2-fluoroanilino)acetyl]piperazine-1-carboxylate
CID 109003873

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2,3,4-trifluoroanilino)propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(2,3,4-trifluoroanilino)propanoyl]piperazine-1-carboxylate (CID 109029120) is ethyl 4-[3-(2,3,4-trifluoroanilino)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2,3,4-trifluoroanilino)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(2,3,4-trifluoroanilino)propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCNc2ccc(F)c(F)c2F)CC1.
What is the InChIKey of ethyl 4-[3-(2,3,4-trifluoroanilino)propanoyl]piperazine-1-carboxylate?
The InChIKey is CSMFIIZFCHXPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O3/c1-2-25-16(24)22-9-7-21(8-10-22)13(23)5-6-20-12-4-3-11(17)14(18)15(12)19/h3-4,20H,2,5-10H2,1H3.
What are the key properties of ethyl 4-[3-(2,3,4-trifluoroanilino)propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-(2,3,4-trifluoroanilino)propanoyl]piperazine-1-carboxylate has a molecular weight of 359.35 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2,3,4-trifluoroanilino)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 109029120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).