3-[2-[3-(3-cyclohexylpropoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid

C22H32F3NO5 — CID 23121329

IUPAC3-[2-[3-(3-cyclohexylpropoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCNCCc1cccc(OCCCC2CCCCC2)c1
InChIInChI=1S/C20H31NO3.C2HF3O2/c22-20(23)12-14-21-13-11-18-8-4-10-19(16-18)24-15-5-9-17-6-2-1-3-7-17;3-2(4,5)1(6)7/h4,8,10,16-17,21H,1-3,5-7,9,11-15H2,(H,22,23);(H,6,7)
InChIKeySBHFJTWVSGDLMA-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.67
Rot. Bonds11

About 3-[2-[3-(3-cyclohexylpropoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid

3-[2-[3-(3-cyclohexylpropoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 23121329) has the molecular formula C22H32F3NO5 and a molecular weight of 447.49 g/mol. Its IUPAC name is 3-[2-[3-(3-cyclohexylpropoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[3-(3-cyclohexylpropoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID23121329
Molecular FormulaC22H32F3NO5
Molecular Weight447.49 g/mol
Exact Mass447.22
IUPAC Name3-[2-[3-(3-cyclohexylpropoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCNCCc1cccc(OCCCC2CCCCC2)c1
InChIInChI=1S/C20H31NO3.C2HF3O2/c22-20(23)12-14-21-13-11-18-8-4-10-19(16-18)24-15-5-9-17-6-2-1-3-7-17;3-2(4,5)1(6)7/h4,8,10,16-17,21H,1-3,5-7,9,11-15H2,(H,22,23);(H,6,7)
InChIKeySBHFJTWVSGDLMA-UHFFFAOYSA-N
XLogP4.67
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-pentoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121382
(2,2,2-trifluoroacetyl) 3-[3-[3-(3-cyclohexylpropoxy)phenyl]propylamino]propanoate
CID 87179911
3-[2-(3-nonoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 66853279
3-[2-(3-hexoxyphenyl)ethylamino]propanoic acid
CID 23121635
3-[2-(3-decoxyphenyl)ethylamino]propanoic acid
CID 23121759
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
3-[2-[4-(2-phenoxyethoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 68682395
3-[[3-[2-(3-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121351
(2,2,2-trifluoroacetyl) 3-[[3-(2-cyclohexylethoxy)phenyl]methylamino]propanoate
CID 87179982
3-[(3-decoxyphenyl)methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121437
3-[2-[3-(2-naphthalen-2-ylethoxy)phenyl]ethylamino]propanoic acid
CID 23121301

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(3-cyclohexylpropoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[3-(3-cyclohexylpropoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid (CID 23121329) is 3-[2-[3-(3-cyclohexylpropoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[3-(3-cyclohexylpropoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[3-(3-cyclohexylpropoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCNCCc1cccc(OCCCC2CCCCC2)c1.
What is the InChIKey of 3-[2-[3-(3-cyclohexylpropoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SBHFJTWVSGDLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3.C2HF3O2/c22-20(23)12-14-21-13-11-18-8-4-10-19(16-18)24-15-5-9-17-6-2-1-3-7-17;3-2(4,5)1(6)7/h4,8,10,16-17,21H,1-3,5-7,9,11-15H2,(H,22,23);(H,6,7).
What are the key properties of 3-[2-[3-(3-cyclohexylpropoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid?
3-[2-[3-(3-cyclohexylpropoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 447.49 g/mol, XLogP of 4.67, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(3-cyclohexylpropoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23121329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).