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

C20H26F3NO4 — CID 87179982

IUPAC(2,2,2-trifluoroacetyl) 3-[[3-(2-cyclohexylethoxy)phenyl]methylamino]propanoate
SMILESO=C(CCNCc1cccc(OCCC2CCCCC2)c1)OC(=O)C(F)(F)F
InChIInChI=1S/C20H26F3NO4/c21-20(22,23)19(26)28-18(25)9-11-24-14-16-7-4-8-17(13-16)27-12-10-15-5-2-1-3-6-15/h4,7-8,13,15,24H,1-3,5-6,9-12,14H2
InChIKeyRXAFEFYPOYHCGF-UHFFFAOYSA-N
MW401.43 g/mol
LogP4.15
Rot. Bonds9

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

(2,2,2-trifluoroacetyl) 3-[[3-(2-cyclohexylethoxy)phenyl]methylamino]propanoate (PubChem CID 87179982) has the molecular formula C20H26F3NO4 and a molecular weight of 401.43 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[[3-(2-cyclohexylethoxy)phenyl]methylamino]propanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-[[3-(2-cyclohexylethoxy)phenyl]methylamino]propanoate
PubChem CID87179982
Molecular FormulaC20H26F3NO4
Molecular Weight401.43 g/mol
Exact Mass401.18
IUPAC Name(2,2,2-trifluoroacetyl) 3-[[3-(2-cyclohexylethoxy)phenyl]methylamino]propanoate
SMILESO=C(CCNCc1cccc(OCCC2CCCCC2)c1)OC(=O)C(F)(F)F
InChIInChI=1S/C20H26F3NO4/c21-20(22,23)19(26)28-18(25)9-11-24-14-16-7-4-8-17(13-16)27-12-10-15-5-2-1-3-6-15/h4,7-8,13,15,24H,1-3,5-6,9-12,14H2
InChIKeyRXAFEFYPOYHCGF-UHFFFAOYSA-N
XLogP4.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.15
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'}

Analyze (2,2,2-trifluoroacetyl) 3-[[3-(2-cyclohexylethoxy)phenyl]methylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,2,2-trifluoroacetyl) 3-[3-[3-(3-cyclohexylpropoxy)phenyl]propylamino]propanoate
CID 87179911
(2,2,2-trifluoroacetyl) 3-[[3-(6-phenylhexoxy)phenyl]methylamino]propanoate
CID 87180182
3-[2-[3-(3-cyclohexylpropoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121329
(2,2,2-trifluoroacetyl) 3-[3-[3-(5-phenylpentoxy)phenyl]propylamino]propanoate
CID 87179892
(2,2,2-trifluoroacetyl) 3-[2-(3-nonoxyphenyl)ethylamino]propanoate
CID 87180101
(2,2,2-trifluoroacetyl) 3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoate
CID 87179983
N-[[3-[2-(2-cyclobutylethoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 106206080
methyl 3-[(3-propoxyphenyl)methylamino]propanoate
CID 54901654
4-[[3-(cyclohexylmethoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid
CID 122126922
(2,2,2-trifluoroacetyl) 3-[2-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethylamino]propanoate
CID 87180036
N-[3-[(2-cyclohexylethylamino)methyl]phenyl]-2,2,2-trifluoroacetamide
CID 113225311
2-cyclobutyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 107104561

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-[[3-(2-cyclohexylethoxy)phenyl]methylamino]propanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-[[3-(2-cyclohexylethoxy)phenyl]methylamino]propanoate (CID 87179982) is (2,2,2-trifluoroacetyl) 3-[[3-(2-cyclohexylethoxy)phenyl]methylamino]propanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[[3-(2-cyclohexylethoxy)phenyl]methylamino]propanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[[3-(2-cyclohexylethoxy)phenyl]methylamino]propanoate is O=C(CCNCc1cccc(OCCC2CCCCC2)c1)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[[3-(2-cyclohexylethoxy)phenyl]methylamino]propanoate?
The InChIKey is RXAFEFYPOYHCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3NO4/c21-20(22,23)19(26)28-18(25)9-11-24-14-16-7-4-8-17(13-16)27-12-10-15-5-2-1-3-6-15/h4,7-8,13,15,24H,1-3,5-6,9-12,14H2.
What are the key properties of (2,2,2-trifluoroacetyl) 3-[[3-(2-cyclohexylethoxy)phenyl]methylamino]propanoate?
(2,2,2-trifluoroacetyl) 3-[[3-(2-cyclohexylethoxy)phenyl]methylamino]propanoate has a molecular weight of 401.43 g/mol, XLogP of 4.15, 9 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-(2-cyclohexylethoxy)phenyl]methylamino]propanoate is sourced from PubChem (CID 87179982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).