2-acetyloxy-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]benzoic acid

C18H16F3NO4 — CID 23650190

IUPAC2-acetyloxy-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]benzoic acid
SMILESCC(=O)Oc1ccc(NCCc2ccc(C(F)(F)F)cc2)cc1C(=O)O
InChIInChI=1S/C18H16F3NO4/c1-11(23)26-16-7-6-14(10-15(16)17(24)25)22-9-8-12-2-4-13(5-3-12)18(19,20)21/h2-7,10,22H,8-9H2,1H3,(H,24,25)
InChIKeyXDMMJIGHNYLDPB-UHFFFAOYSA-N
MW367.32 g/mol
LogP3.98
Rot. Bonds6

About 2-acetyloxy-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]benzoic acid

2-acetyloxy-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]benzoic acid (PubChem CID 23650190) has the molecular formula C18H16F3NO4 and a molecular weight of 367.32 g/mol. Its IUPAC name is 2-acetyloxy-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-acetyloxy-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]benzoic acid
PubChem CID23650190
Molecular FormulaC18H16F3NO4
Molecular Weight367.32 g/mol
Exact Mass367.10
IUPAC Name2-acetyloxy-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]benzoic acid
SMILESCC(=O)Oc1ccc(NCCc2ccc(C(F)(F)F)cc2)cc1C(=O)O
InChIInChI=1S/C18H16F3NO4/c1-11(23)26-16-7-6-14(10-15(16)17(24)25)22-9-8-12-2-4-13(5-3-12)18(19,20)21/h2-7,10,22H,8-9H2,1H3,(H,24,25)
InChIKeyXDMMJIGHNYLDPB-UHFFFAOYSA-N
XLogP3.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benorylate
CID 21102
Acetaminosalol
CID 1984
Eterilate
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CID 308963
2-hydroxy-N-[4-(2,2,3,3-tetrafluoropropoxy)-3-(trifluoromethyl)phenyl]benzamide
CID 2294766
2-Hydroxy-5-((2-hydroxybenzyl)amino)benzoic acid
CID 10106602
Ethyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate
CID 10357604
(4-Propan-2-ylphenyl)methyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate
CID 10476486
4-[4-[2-[[(2R)-2-(3-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 24895196
3-[[[4-[(4-Fluorophenyl)methoxy]-3-methylphenyl]methyl]amino]-benzoic acid
CID 155529721
N-[4-oxo-2-[4-(trifluoromethyl)phenyl]chromen-6-yl]acetamide
CID 49864147

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]benzoic acid?
The IUPAC name of 2-acetyloxy-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]benzoic acid (CID 23650190) is 2-acetyloxy-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]benzoic acid.
What is the SMILES notation for 2-acetyloxy-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]benzoic acid?
The canonical SMILES for 2-acetyloxy-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]benzoic acid is CC(=O)Oc1ccc(NCCc2ccc(C(F)(F)F)cc2)cc1C(=O)O.
What is the InChIKey of 2-acetyloxy-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]benzoic acid?
The InChIKey is XDMMJIGHNYLDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO4/c1-11(23)26-16-7-6-14(10-15(16)17(24)25)22-9-8-12-2-4-13(5-3-12)18(19,20)21/h2-7,10,22H,8-9H2,1H3,(H,24,25).
What are the key properties of 2-acetyloxy-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]benzoic acid?
2-acetyloxy-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]benzoic acid has a molecular weight of 367.32 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]benzoic acid is sourced from PubChem (CID 23650190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).