(2,2,2-trifluoroacetyl) 3-[[3-(6-phenylhexoxy)phenyl]methylamino]propanoate

C24H28F3NO4 — CID 87180182

IUPAC(2,2,2-trifluoroacetyl) 3-[[3-(6-phenylhexoxy)phenyl]methylamino]propanoate
SMILESO=C(CCNCc1cccc(OCCCCCCc2ccccc2)c1)OC(=O)C(F)(F)F
InChIInChI=1S/C24H28F3NO4/c25-24(26,27)23(30)32-22(29)14-15-28-18-20-12-8-13-21(17-20)31-16-7-2-1-4-9-19-10-5-3-6-11-19/h3,5-6,8,10-13,17,28H,1-2,4,7,9,14-16,18H2
InChIKeyVJGHTKMXEALBGB-UHFFFAOYSA-N
MW451.49 g/mol
LogP4.98
Rot. Bonds13

About (2,2,2-trifluoroacetyl) 3-[[3-(6-phenylhexoxy)phenyl]methylamino]propanoate

(2,2,2-trifluoroacetyl) 3-[[3-(6-phenylhexoxy)phenyl]methylamino]propanoate (PubChem CID 87180182) has the molecular formula C24H28F3NO4 and a molecular weight of 451.49 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[[3-(6-phenylhexoxy)phenyl]methylamino]propanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-[[3-(6-phenylhexoxy)phenyl]methylamino]propanoate
PubChem CID87180182
Molecular FormulaC24H28F3NO4
Molecular Weight451.49 g/mol
Exact Mass451.20
IUPAC Name(2,2,2-trifluoroacetyl) 3-[[3-(6-phenylhexoxy)phenyl]methylamino]propanoate
SMILESO=C(CCNCc1cccc(OCCCCCCc2ccccc2)c1)OC(=O)C(F)(F)F
InChIInChI=1S/C24H28F3NO4/c25-24(26,27)23(30)32-22(29)14-15-28-18-20-12-8-13-21(17-20)31-16-7-2-1-4-9-19-10-5-3-6-11-19/h3,5-6,8,10-13,17,28H,1-2,4,7,9,14-16,18H2
InChIKeyVJGHTKMXEALBGB-UHFFFAOYSA-N
XLogP4.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.98
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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Related Compounds

(2,2,2-trifluoroacetyl) 3-[3-[3-(5-phenylpentoxy)phenyl]propylamino]propanoate
CID 87179892
3-[[3-(9-phenylnonoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121175
3-[[3-(8-phenyloctoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121710
(2,2,2-trifluoroacetyl) 3-[2-(3-nonoxyphenyl)ethylamino]propanoate
CID 87180101
(2,2,2-trifluoroacetyl) 3-[[3-(2-cyclohexylethoxy)phenyl]methylamino]propanoate
CID 87179982
(2,2,2-trifluoroacetyl) 3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoate
CID 87179983
3-[(3-decoxyphenyl)methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121437
(2,2,2-trifluoroacetyl) 3-[3-[3-(3-cyclohexylpropoxy)phenyl]propylamino]propanoate
CID 87179911
3-[[3-[2-(3-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121351
methyl 3-[(3-propoxyphenyl)methylamino]propanoate
CID 54901654
(2,2,2-trifluoroacetyl) 3-[3-[4-[2-(4-methylphenyl)ethoxy]phenyl]propylamino]propanoate
CID 87180294
3-[[3-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid
CID 23121305

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-[[3-(6-phenylhexoxy)phenyl]methylamino]propanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-[[3-(6-phenylhexoxy)phenyl]methylamino]propanoate (CID 87180182) is (2,2,2-trifluoroacetyl) 3-[[3-(6-phenylhexoxy)phenyl]methylamino]propanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[[3-(6-phenylhexoxy)phenyl]methylamino]propanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[[3-(6-phenylhexoxy)phenyl]methylamino]propanoate is O=C(CCNCc1cccc(OCCCCCCc2ccccc2)c1)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[[3-(6-phenylhexoxy)phenyl]methylamino]propanoate?
The InChIKey is VJGHTKMXEALBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO4/c25-24(26,27)23(30)32-22(29)14-15-28-18-20-12-8-13-21(17-20)31-16-7-2-1-4-9-19-10-5-3-6-11-19/h3,5-6,8,10-13,17,28H,1-2,4,7,9,14-16,18H2.
What are the key properties of (2,2,2-trifluoroacetyl) 3-[[3-(6-phenylhexoxy)phenyl]methylamino]propanoate?
(2,2,2-trifluoroacetyl) 3-[[3-(6-phenylhexoxy)phenyl]methylamino]propanoate has a molecular weight of 451.49 g/mol, XLogP of 4.98, 13 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-(6-phenylhexoxy)phenyl]methylamino]propanoate is sourced from PubChem (CID 87180182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).