4-(4-amino-3-methoxycarbonylphenoxy)butanoic acid;2,2,2-trifluoroacetic acid

C14H16F3NO7 — CID 170357258

IUPAC4-(4-amino-3-methoxycarbonylphenoxy)butanoic acid;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cc(OCCCC(=O)O)ccc1N.O=C(O)C(F)(F)F
InChIInChI=1S/C12H15NO5.C2HF3O2/c1-17-12(16)9-7-8(4-5-10(9)13)18-6-2-3-11(14)15;3-2(4,5)1(6)7/h4-5,7H,2-3,6,13H2,1H3,(H,14,15);(H,6,7)
InChIKeyWDGDDVMZHHDORQ-UHFFFAOYSA-N
MW367.28 g/mol
LogP1.93
Rot. Bonds6

About 4-(4-amino-3-methoxycarbonylphenoxy)butanoic acid;2,2,2-trifluoroacetic acid

4-(4-amino-3-methoxycarbonylphenoxy)butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 170357258) has the molecular formula C14H16F3NO7 and a molecular weight of 367.28 g/mol. Its IUPAC name is 4-(4-amino-3-methoxycarbonylphenoxy)butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(4-amino-3-methoxycarbonylphenoxy)butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID170357258
Molecular FormulaC14H16F3NO7
Molecular Weight367.28 g/mol
Exact Mass367.09
IUPAC Name4-(4-amino-3-methoxycarbonylphenoxy)butanoic acid;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cc(OCCCC(=O)O)ccc1N.O=C(O)C(F)(F)F
InChIInChI=1S/C12H15NO5.C2HF3O2/c1-17-12(16)9-7-8(4-5-10(9)13)18-6-2-3-11(14)15;3-2(4,5)1(6)7/h4-5,7H,2-3,6,13H2,1H3,(H,14,15);(H,6,7)
InChIKeyWDGDDVMZHHDORQ-UHFFFAOYSA-N
XLogP1.93
TPSA136.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-amino-3-(trifluoromethyl)phenoxy]butanoic acid
CID 141131986
2-amino-5-(4-methoxy-4-oxobutoxy)benzoic acid
CID 63997539
ethyl 2-amino-5-(4-methoxy-4-oxobutoxy)benzoate
CID 63997339
methyl 2-amino-5-[2-[di(propan-2-yl)amino]ethoxy]benzoate
CID 115505666
methyl 2-amino-5-methoxybenzoate
CID 13052275
2-amino-5-(2-methoxyethoxy)benzoic acid
CID 12719199
methyl 2-amino-5-(1,1,1-trifluoropropan-2-yloxy)benzoate
CID 66276994
methyl 2-amino-5-[(4-methoxyphenyl)methoxy]benzoate
CID 61305630
methyl 2-amino-4-(2-methoxyethoxy)benzoate
CID 166066284
1-[2-amino-5-(3,3,3-trifluoropropoxy)phenyl]ethanone
CID 104613361
methyl 2-amino-5-propan-2-yloxybenzoate
CID 13052308
2-amino-5-propoxybenzoic acid
CID 12719187

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-methoxycarbonylphenoxy)butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(4-amino-3-methoxycarbonylphenoxy)butanoic acid;2,2,2-trifluoroacetic acid (CID 170357258) is 4-(4-amino-3-methoxycarbonylphenoxy)butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(4-amino-3-methoxycarbonylphenoxy)butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(4-amino-3-methoxycarbonylphenoxy)butanoic acid;2,2,2-trifluoroacetic acid is COC(=O)c1cc(OCCCC(=O)O)ccc1N.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(4-amino-3-methoxycarbonylphenoxy)butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is WDGDDVMZHHDORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5.C2HF3O2/c1-17-12(16)9-7-8(4-5-10(9)13)18-6-2-3-11(14)15;3-2(4,5)1(6)7/h4-5,7H,2-3,6,13H2,1H3,(H,14,15);(H,6,7).
What are the key properties of 4-(4-amino-3-methoxycarbonylphenoxy)butanoic acid;2,2,2-trifluoroacetic acid?
4-(4-amino-3-methoxycarbonylphenoxy)butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 367.28 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-methoxycarbonylphenoxy)butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170357258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).