[2-(benzylamino)-3,3,3-trifluoro-2-[4-(4,4,4-trifluorobutoxy)phenyl]propyl] cyclopropanecarboxylate

C24H25F6NO3 — CID 152612932

IUPAC[2-(benzylamino)-3,3,3-trifluoro-2-[4-(4,4,4-trifluorobutoxy)phenyl]propyl] cyclopropanecarboxylate
SMILESO=C(OCC(NCc1ccccc1)(c1ccc(OCCCC(F)(F)F)cc1)C(F)(F)F)C1CC1
InChIInChI=1S/C24H25F6NO3/c25-23(26,27)13-4-14-33-20-11-9-19(10-12-20)22(24(28,29)30,16-34-21(32)18-7-8-18)31-15-17-5-2-1-3-6-17/h1-3,5-6,9-12,18,31H,4,7-8,13-16H2
InChIKeyYZXHJJBTHMDARK-UHFFFAOYSA-N
MW489.46 g/mol
LogP5.91
Rot. Bonds11

About [2-(benzylamino)-3,3,3-trifluoro-2-[4-(4,4,4-trifluorobutoxy)phenyl]propyl] cyclopropanecarboxylate

[2-(benzylamino)-3,3,3-trifluoro-2-[4-(4,4,4-trifluorobutoxy)phenyl]propyl] cyclopropanecarboxylate (PubChem CID 152612932) has the molecular formula C24H25F6NO3 and a molecular weight of 489.46 g/mol. Its IUPAC name is [2-(benzylamino)-3,3,3-trifluoro-2-[4-(4,4,4-trifluorobutoxy)phenyl]propyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[2-(benzylamino)-3,3,3-trifluoro-2-[4-(4,4,4-trifluorobutoxy)phenyl]propyl] cyclopropanecarboxylate
PubChem CID152612932
Molecular FormulaC24H25F6NO3
Molecular Weight489.46 g/mol
Exact Mass489.17
IUPAC Name[2-(benzylamino)-3,3,3-trifluoro-2-[4-(4,4,4-trifluorobutoxy)phenyl]propyl] cyclopropanecarboxylate
SMILESO=C(OCC(NCc1ccccc1)(c1ccc(OCCCC(F)(F)F)cc1)C(F)(F)F)C1CC1
InChIInChI=1S/C24H25F6NO3/c25-23(26,27)13-4-14-33-20-11-9-19(10-12-20)22(24(28,29)30,16-34-21(32)18-7-8-18)31-15-17-5-2-1-3-6-17/h1-3,5-6,9-12,18,31H,4,7-8,13-16H2
InChIKeyYZXHJJBTHMDARK-UHFFFAOYSA-N
XLogP5.91
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.46
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-3,3,3-trifluoro-2-[4-(4,4,4-trifluorobutoxy)phenyl]propyl] cyclopropanecarboxylate?
The IUPAC name of [2-(benzylamino)-3,3,3-trifluoro-2-[4-(4,4,4-trifluorobutoxy)phenyl]propyl] cyclopropanecarboxylate (CID 152612932) is [2-(benzylamino)-3,3,3-trifluoro-2-[4-(4,4,4-trifluorobutoxy)phenyl]propyl] cyclopropanecarboxylate.
What is the SMILES notation for [2-(benzylamino)-3,3,3-trifluoro-2-[4-(4,4,4-trifluorobutoxy)phenyl]propyl] cyclopropanecarboxylate?
The canonical SMILES for [2-(benzylamino)-3,3,3-trifluoro-2-[4-(4,4,4-trifluorobutoxy)phenyl]propyl] cyclopropanecarboxylate is O=C(OCC(NCc1ccccc1)(c1ccc(OCCCC(F)(F)F)cc1)C(F)(F)F)C1CC1.
What is the InChIKey of [2-(benzylamino)-3,3,3-trifluoro-2-[4-(4,4,4-trifluorobutoxy)phenyl]propyl] cyclopropanecarboxylate?
The InChIKey is YZXHJJBTHMDARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F6NO3/c25-23(26,27)13-4-14-33-20-11-9-19(10-12-20)22(24(28,29)30,16-34-21(32)18-7-8-18)31-15-17-5-2-1-3-6-17/h1-3,5-6,9-12,18,31H,4,7-8,13-16H2.
What are the key properties of [2-(benzylamino)-3,3,3-trifluoro-2-[4-(4,4,4-trifluorobutoxy)phenyl]propyl] cyclopropanecarboxylate?
[2-(benzylamino)-3,3,3-trifluoro-2-[4-(4,4,4-trifluorobutoxy)phenyl]propyl] cyclopropanecarboxylate has a molecular weight of 489.46 g/mol, XLogP of 5.91, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-3,3,3-trifluoro-2-[4-(4,4,4-trifluorobutoxy)phenyl]propyl] cyclopropanecarboxylate is sourced from PubChem (CID 152612932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).