2-propanoyloxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoic acid

C18H12F7NO4 — CID 10455841

IUPAC2-propanoyloxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoic acid
SMILESCCC(=O)Oc1ccc(NCc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1C(=O)O
InChIInChI=1S/C18H12F7NO4/c1-2-11(27)30-10-4-3-7(5-8(10)17(28)29)26-6-9-13(19)15(21)12(18(23,24)25)16(22)14(9)20/h3-5,26H,2,6H2,1H3,(H,28,29)
InChIKeyRZLJIWOALRCKPQ-UHFFFAOYSA-N
MW439.28 g/mol
LogP4.89
Rot. Bonds6

About 2-propanoyloxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoic acid

2-propanoyloxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoic acid (PubChem CID 10455841) has the molecular formula C18H12F7NO4 and a molecular weight of 439.28 g/mol. Its IUPAC name is 2-propanoyloxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name2-propanoyloxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoic acid
PubChem CID10455841
Molecular FormulaC18H12F7NO4
Molecular Weight439.28 g/mol
Exact Mass439.07
IUPAC Name2-propanoyloxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoic acid
SMILESCCC(=O)Oc1ccc(NCc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1C(=O)O
InChIInChI=1S/C18H12F7NO4/c1-2-11(27)30-10-4-3-7(5-8(10)17(28)29)26-6-9-13(19)15(21)12(18(23,24)25)16(22)14(9)20/h3-5,26H,2,6H2,1H3,(H,28,29)
InChIKeyRZLJIWOALRCKPQ-UHFFFAOYSA-N
XLogP4.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.28
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propanoyloxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoic acid?
The IUPAC name of 2-propanoyloxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoic acid (CID 10455841) is 2-propanoyloxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoic acid.
What is the SMILES notation for 2-propanoyloxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoic acid?
The canonical SMILES for 2-propanoyloxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoic acid is CCC(=O)Oc1ccc(NCc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1C(=O)O.
What is the InChIKey of 2-propanoyloxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoic acid?
The InChIKey is RZLJIWOALRCKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F7NO4/c1-2-11(27)30-10-4-3-7(5-8(10)17(28)29)26-6-9-13(19)15(21)12(18(23,24)25)16(22)14(9)20/h3-5,26H,2,6H2,1H3,(H,28,29).
What are the key properties of 2-propanoyloxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoic acid?
2-propanoyloxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoic acid has a molecular weight of 439.28 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propanoyloxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoic acid is sourced from PubChem (CID 10455841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).