4-[3-fluoro-4-(trifluoromethoxy)phenyl]but-2-ynoxymethyl piperazine-1-carboxylate

C17H18F4N2O4 — CID 156743474

IUPAC4-[3-fluoro-4-(trifluoromethoxy)phenyl]but-2-ynoxymethyl piperazine-1-carboxylate
SMILESO=C(OCOCC#CCc1ccc(OC(F)(F)F)c(F)c1)N1CCNCC1
InChIInChI=1S/C17H18F4N2O4/c18-14-11-13(4-5-15(14)27-17(19,20)21)3-1-2-10-25-12-26-16(24)23-8-6-22-7-9-23/h4-5,11,22H,3,6-10,12H2
InChIKeyRDANMFFDAPKTIB-UHFFFAOYSA-N
MW390.33 g/mol
LogP2.29
Rot. Bonds5

About 4-[3-fluoro-4-(trifluoromethoxy)phenyl]but-2-ynoxymethyl piperazine-1-carboxylate

4-[3-fluoro-4-(trifluoromethoxy)phenyl]but-2-ynoxymethyl piperazine-1-carboxylate (PubChem CID 156743474) has the molecular formula C17H18F4N2O4 and a molecular weight of 390.33 g/mol. Its IUPAC name is 4-[3-fluoro-4-(trifluoromethoxy)phenyl]but-2-ynoxymethyl piperazine-1-carboxylate.

Molecular Properties

Compound Name4-[3-fluoro-4-(trifluoromethoxy)phenyl]but-2-ynoxymethyl piperazine-1-carboxylate
PubChem CID156743474
Molecular FormulaC17H18F4N2O4
Molecular Weight390.33 g/mol
Exact Mass390.12
IUPAC Name4-[3-fluoro-4-(trifluoromethoxy)phenyl]but-2-ynoxymethyl piperazine-1-carboxylate
SMILESO=C(OCOCC#CCc1ccc(OC(F)(F)F)c(F)c1)N1CCNCC1
InChIInChI=1S/C17H18F4N2O4/c18-14-11-13(4-5-15(14)27-17(19,20)21)3-1-2-10-25-12-26-16(24)23-8-6-22-7-9-23/h4-5,11,22H,3,6-10,12H2
InChIKeyRDANMFFDAPKTIB-UHFFFAOYSA-N
XLogP2.29
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-(trifluoromethoxy)phenyl]but-2-ynoxymethyl piperazine-1-carboxylate?
The IUPAC name of 4-[3-fluoro-4-(trifluoromethoxy)phenyl]but-2-ynoxymethyl piperazine-1-carboxylate (CID 156743474) is 4-[3-fluoro-4-(trifluoromethoxy)phenyl]but-2-ynoxymethyl piperazine-1-carboxylate.
What is the SMILES notation for 4-[3-fluoro-4-(trifluoromethoxy)phenyl]but-2-ynoxymethyl piperazine-1-carboxylate?
The canonical SMILES for 4-[3-fluoro-4-(trifluoromethoxy)phenyl]but-2-ynoxymethyl piperazine-1-carboxylate is O=C(OCOCC#CCc1ccc(OC(F)(F)F)c(F)c1)N1CCNCC1.
What is the InChIKey of 4-[3-fluoro-4-(trifluoromethoxy)phenyl]but-2-ynoxymethyl piperazine-1-carboxylate?
The InChIKey is RDANMFFDAPKTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F4N2O4/c18-14-11-13(4-5-15(14)27-17(19,20)21)3-1-2-10-25-12-26-16(24)23-8-6-22-7-9-23/h4-5,11,22H,3,6-10,12H2.
What are the key properties of 4-[3-fluoro-4-(trifluoromethoxy)phenyl]but-2-ynoxymethyl piperazine-1-carboxylate?
4-[3-fluoro-4-(trifluoromethoxy)phenyl]but-2-ynoxymethyl piperazine-1-carboxylate has a molecular weight of 390.33 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-(trifluoromethoxy)phenyl]but-2-ynoxymethyl piperazine-1-carboxylate is sourced from PubChem (CID 156743474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).