2-acetyloxy-4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]benzoate

C17H13F3NO5- — CID 150589249

IUPAC2-acetyloxy-4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]benzoate
SMILESCC(=O)Oc1cc(NCc2cc(C(F)(F)F)ccc2O)ccc1C(=O)[O-]
InChIInChI=1S/C17H14F3NO5/c1-9(22)26-15-7-12(3-4-13(15)16(24)25)21-8-10-6-11(17(18,19)20)2-5-14(10)23/h2-7,21,23H,8H2,1H3,(H,24,25)/p-1
InChIKeyIPMZYMKQJUVMQR-UHFFFAOYSA-M
MW368.29 g/mol
LogP2.31
Rot. Bonds5

About 2-acetyloxy-4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]benzoate

2-acetyloxy-4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]benzoate (PubChem CID 150589249) has the molecular formula C17H13F3NO5- and a molecular weight of 368.29 g/mol. Its IUPAC name is 2-acetyloxy-4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]benzoate.

Molecular Properties

Compound Name2-acetyloxy-4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]benzoate
PubChem CID150589249
Molecular FormulaC17H13F3NO5-
Molecular Weight368.29 g/mol
Exact Mass368.08
IUPAC Name2-acetyloxy-4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]benzoate
SMILESCC(=O)Oc1cc(NCc2cc(C(F)(F)F)ccc2O)ccc1C(=O)[O-]
InChIInChI=1S/C17H14F3NO5/c1-9(22)26-15-7-12(3-4-13(15)16(24)25)21-8-10-6-11(17(18,19)20)2-5-14(10)23/h2-7,21,23H,8H2,1H3,(H,24,25)/p-1
InChIKeyIPMZYMKQJUVMQR-UHFFFAOYSA-M
XLogP2.31
TPSA98.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-acetyloxy-4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]benzoate 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-acetyloxy-5-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid
CID 141230693
5-[(E)-2-[4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]phenyl]ethenyl]benzene-1,3-diol
CID 141354573
4-methyl-2-[[3-(trifluoromethyl)anilino]methyl]phenol
CID 63323664
[2-bromo-4-(trifluoromethyl)phenyl] acetate
CID 67308529
2-(1H-pyrrol-2-yl)ethyl 2-acetyloxy-4-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylamino]benzoate
CID 141402615
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate
CID 90384495
2-acetyloxy-4-(trifluoromethyl)benzenesulfonate
CID 101450936
[2-acetyloxy-5-(trifluoromethyl)benzoyl] 2-acetyloxy-5-(trifluoromethyl)benzoate
CID 141227321
methyl 2-acetyloxy-4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzoate
CID 18784874
sodium 2-hydroxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoate
CID 23666512
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[[2-acetyloxy-3-chloro-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxybenzoate
CID 90384320
4-fluoro-2-[[2-methyl-5-(trifluoromethyl)anilino]methyl]phenol
CID 107694477

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]benzoate?
The IUPAC name of 2-acetyloxy-4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]benzoate (CID 150589249) is 2-acetyloxy-4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]benzoate.
What is the SMILES notation for 2-acetyloxy-4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]benzoate?
The canonical SMILES for 2-acetyloxy-4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]benzoate is CC(=O)Oc1cc(NCc2cc(C(F)(F)F)ccc2O)ccc1C(=O)[O-].
What is the InChIKey of 2-acetyloxy-4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]benzoate?
The InChIKey is IPMZYMKQJUVMQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14F3NO5/c1-9(22)26-15-7-12(3-4-13(15)16(24)25)21-8-10-6-11(17(18,19)20)2-5-14(10)23/h2-7,21,23H,8H2,1H3,(H,24,25)/p-1.
What are the key properties of 2-acetyloxy-4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]benzoate?
2-acetyloxy-4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]benzoate has a molecular weight of 368.29 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]benzoate is sourced from PubChem (CID 150589249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).