3-[2-amino-4-(trifluoromethyl)phenoxy]-4-methoxybenzoic acid

C15H12F3NO4 — CID 69480636

IUPAC3-[2-amino-4-(trifluoromethyl)phenoxy]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1Oc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C15H12F3NO4/c1-22-12-4-2-8(14(20)21)6-13(12)23-11-5-3-9(7-10(11)19)15(16,17)18/h2-7H,19H2,1H3,(H,20,21)
InChIKeyPNJJOHIZJDQGPZ-UHFFFAOYSA-N
MW327.26 g/mol
LogP3.79
Rot. Bonds4

About 3-[2-amino-4-(trifluoromethyl)phenoxy]-4-methoxybenzoic acid

3-[2-amino-4-(trifluoromethyl)phenoxy]-4-methoxybenzoic acid (PubChem CID 69480636) has the molecular formula C15H12F3NO4 and a molecular weight of 327.26 g/mol. Its IUPAC name is 3-[2-amino-4-(trifluoromethyl)phenoxy]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[2-amino-4-(trifluoromethyl)phenoxy]-4-methoxybenzoic acid
PubChem CID69480636
Molecular FormulaC15H12F3NO4
Molecular Weight327.26 g/mol
Exact Mass327.07
IUPAC Name3-[2-amino-4-(trifluoromethyl)phenoxy]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1Oc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C15H12F3NO4/c1-22-12-4-2-8(14(20)21)6-13(12)23-11-5-3-9(7-10(11)19)15(16,17)18/h2-7H,19H2,1H3,(H,20,21)
InChIKeyPNJJOHIZJDQGPZ-UHFFFAOYSA-N
XLogP3.79
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-Benzenedicarboxylic acid, 5-(2-amino-4-(methoxycarbonyl)phenoxy)-, dimethyl ester
CID 653314
3-Amino-4-methoxybenzoic acid
CID 17823
(E)-3-(3-amino-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10286758
Bagremycin A
CID 10422480
(3-Amino-4-propan-2-yloxyphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 11210139
(3-Amino-4-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 11348104
2-Aminophenyl 3,4,5-trimethoxybenzoate
CID 1355632
(3-Amino-4-propoxyphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 11187037
4-(2,4-Dinitrophenoxy)-3-methoxybenzoic acid
CID 1822412
3-Amino-5-hydroxy-4-methoxybenzoic acid
CID 12928013
(3,4,5-Trimethoxyphenyl) 3-amino-4-methoxybenzoate
CID 25255228
3-Amino-4-propoxybenzoic acid
CID 108807

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-(trifluoromethyl)phenoxy]-4-methoxybenzoic acid?
The IUPAC name of 3-[2-amino-4-(trifluoromethyl)phenoxy]-4-methoxybenzoic acid (CID 69480636) is 3-[2-amino-4-(trifluoromethyl)phenoxy]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[2-amino-4-(trifluoromethyl)phenoxy]-4-methoxybenzoic acid?
The canonical SMILES for 3-[2-amino-4-(trifluoromethyl)phenoxy]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1Oc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 3-[2-amino-4-(trifluoromethyl)phenoxy]-4-methoxybenzoic acid?
The InChIKey is PNJJOHIZJDQGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO4/c1-22-12-4-2-8(14(20)21)6-13(12)23-11-5-3-9(7-10(11)19)15(16,17)18/h2-7H,19H2,1H3,(H,20,21).
What are the key properties of 3-[2-amino-4-(trifluoromethyl)phenoxy]-4-methoxybenzoic acid?
3-[2-amino-4-(trifluoromethyl)phenoxy]-4-methoxybenzoic acid has a molecular weight of 327.26 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-(trifluoromethyl)phenoxy]-4-methoxybenzoic acid is sourced from PubChem (CID 69480636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).