(2,2,2-trifluoroacetyl) 3-[3-[4-[3-(4-bromophenyl)propoxy]phenyl]propylamino]propanoate

C23H25BrF3NO4 — CID 87180003

IUPAC(2,2,2-trifluoroacetyl) 3-[3-[4-[3-(4-bromophenyl)propoxy]phenyl]propylamino]propanoate
SMILESO=C(CCNCCCc1ccc(OCCCc2ccc(Br)cc2)cc1)OC(=O)C(F)(F)F
InChIInChI=1S/C23H25BrF3NO4/c24-19-9-5-18(6-10-19)4-2-16-31-20-11-7-17(8-12-20)3-1-14-28-15-13-21(29)32-22(30)23(25,26)27/h5-12,28H,1-4,13-16H2
InChIKeyHDMOSVKLJHGMJT-UHFFFAOYSA-N
MW516.35 g/mol
LogP5.01
Rot. Bonds12

About (2,2,2-trifluoroacetyl) 3-[3-[4-[3-(4-bromophenyl)propoxy]phenyl]propylamino]propanoate

(2,2,2-trifluoroacetyl) 3-[3-[4-[3-(4-bromophenyl)propoxy]phenyl]propylamino]propanoate (PubChem CID 87180003) has the molecular formula C23H25BrF3NO4 and a molecular weight of 516.35 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[3-[4-[3-(4-bromophenyl)propoxy]phenyl]propylamino]propanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-[3-[4-[3-(4-bromophenyl)propoxy]phenyl]propylamino]propanoate
PubChem CID87180003
Molecular FormulaC23H25BrF3NO4
Molecular Weight516.35 g/mol
Exact Mass515.09
IUPAC Name(2,2,2-trifluoroacetyl) 3-[3-[4-[3-(4-bromophenyl)propoxy]phenyl]propylamino]propanoate
SMILESO=C(CCNCCCc1ccc(OCCCc2ccc(Br)cc2)cc1)OC(=O)C(F)(F)F
InChIInChI=1S/C23H25BrF3NO4/c24-19-9-5-18(6-10-19)4-2-16-31-20-11-7-17(8-12-20)3-1-14-28-15-13-21(29)32-22(30)23(25,26)27/h5-12,28H,1-4,13-16H2
InChIKeyHDMOSVKLJHGMJT-UHFFFAOYSA-N
XLogP5.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.35
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-[3-[4-[3-(4-bromophenyl)propoxy]phenyl]propylamino]propanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-[3-[4-[3-(4-bromophenyl)propoxy]phenyl]propylamino]propanoate (CID 87180003) is (2,2,2-trifluoroacetyl) 3-[3-[4-[3-(4-bromophenyl)propoxy]phenyl]propylamino]propanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[3-[4-[3-(4-bromophenyl)propoxy]phenyl]propylamino]propanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[3-[4-[3-(4-bromophenyl)propoxy]phenyl]propylamino]propanoate is O=C(CCNCCCc1ccc(OCCCc2ccc(Br)cc2)cc1)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[3-[4-[3-(4-bromophenyl)propoxy]phenyl]propylamino]propanoate?
The InChIKey is HDMOSVKLJHGMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrF3NO4/c24-19-9-5-18(6-10-19)4-2-16-31-20-11-7-17(8-12-20)3-1-14-28-15-13-21(29)32-22(30)23(25,26)27/h5-12,28H,1-4,13-16H2.
What are the key properties of (2,2,2-trifluoroacetyl) 3-[3-[4-[3-(4-bromophenyl)propoxy]phenyl]propylamino]propanoate?
(2,2,2-trifluoroacetyl) 3-[3-[4-[3-(4-bromophenyl)propoxy]phenyl]propylamino]propanoate has a molecular weight of 516.35 g/mol, XLogP of 5.01, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-[3-[4-[3-(4-bromophenyl)propoxy]phenyl]propylamino]propanoate is sourced from PubChem (CID 87180003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).