3-(3-aminophenoxy)benzoic acid;2,2,2-trifluoroacetic acid

C15H12F3NO5 — CID 162305453

IUPAC3-(3-aminophenoxy)benzoic acid;2,2,2-trifluoroacetic acid
SMILESNc1cccc(Oc2cccc(C(=O)O)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H11NO3.C2HF3O2/c14-10-4-2-6-12(8-10)17-11-5-1-3-9(7-11)13(15)16;3-2(4,5)1(6)7/h1-8H,14H2,(H,15,16);(H,6,7)
InChIKeyGNRSOVWHIWZOJO-UHFFFAOYSA-N
MW343.26 g/mol
LogP3.39
Rot. Bonds3

About 3-(3-aminophenoxy)benzoic acid;2,2,2-trifluoroacetic acid

3-(3-aminophenoxy)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 162305453) has the molecular formula C15H12F3NO5 and a molecular weight of 343.26 g/mol. Its IUPAC name is 3-(3-aminophenoxy)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(3-aminophenoxy)benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID162305453
Molecular FormulaC15H12F3NO5
Molecular Weight343.26 g/mol
Exact Mass343.07
IUPAC Name3-(3-aminophenoxy)benzoic acid;2,2,2-trifluoroacetic acid
SMILESNc1cccc(Oc2cccc(C(=O)O)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H11NO3.C2HF3O2/c14-10-4-2-6-12(8-10)17-11-5-1-3-9(7-11)13(15)16;3-2(4,5)1(6)7/h1-8H,14H2,(H,15,16);(H,6,7)
InChIKeyGNRSOVWHIWZOJO-UHFFFAOYSA-N
XLogP3.39
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 159954068
benzene-1,3-diamine;4-(4-carboxyphenoxy)benzoic acid
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3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid
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3-naphthalen-2-yloxybenzoic acid
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CID 91880502
2,6-bis(3-aminophenoxy)benzoic acid
CID 154115522
3-(3-phenoxyphenoxy)aniline
CID 68727404
3-[3,5-bis(3-aminophenoxy)phenoxy]aniline
CID 19698881
[4-(3-aminophenoxy)phenyl]-[3,5-bis[4-(3-aminophenoxy)benzoyl]phenyl]methanone
CID 102447265
3-[4-(trifluoromethylsulfonyl)phenoxy]aniline
CID 61027960
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CID 18974175

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenoxy)benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(3-aminophenoxy)benzoic acid;2,2,2-trifluoroacetic acid (CID 162305453) is 3-(3-aminophenoxy)benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(3-aminophenoxy)benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(3-aminophenoxy)benzoic acid;2,2,2-trifluoroacetic acid is Nc1cccc(Oc2cccc(C(=O)O)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(3-aminophenoxy)benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GNRSOVWHIWZOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3.C2HF3O2/c14-10-4-2-6-12(8-10)17-11-5-1-3-9(7-11)13(15)16;3-2(4,5)1(6)7/h1-8H,14H2,(H,15,16);(H,6,7).
What are the key properties of 3-(3-aminophenoxy)benzoic acid;2,2,2-trifluoroacetic acid?
3-(3-aminophenoxy)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 343.26 g/mol, XLogP of 3.39, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenoxy)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162305453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).