5-[[3,4-bis(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid

C19H15F6NO4 — CID 24996583

IUPAC5-[[3,4-bis(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1ccc(COc2ccc(C(F)(F)F)c(C(F)(F)F)c2)cc1C(=O)O
InChIInChI=1S/C19H15F6NO4/c1-2-16(27)26-15-6-3-10(7-12(15)17(28)29)9-30-11-4-5-13(18(20,21)22)14(8-11)19(23,24)25/h3-8H,2,9H2,1H3,(H,26,27)(H,28,29)
InChIKeyNMMVXNICYMIHTB-UHFFFAOYSA-N
MW435.32 g/mol
LogP5.35
Rot. Bonds6

About 5-[[3,4-bis(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid

5-[[3,4-bis(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid (PubChem CID 24996583) has the molecular formula C19H15F6NO4 and a molecular weight of 435.32 g/mol. Its IUPAC name is 5-[[3,4-bis(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid.

Molecular Properties

Compound Name5-[[3,4-bis(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid
PubChem CID24996583
Molecular FormulaC19H15F6NO4
Molecular Weight435.32 g/mol
Exact Mass435.09
IUPAC Name5-[[3,4-bis(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1ccc(COc2ccc(C(F)(F)F)c(C(F)(F)F)c2)cc1C(=O)O
InChIInChI=1S/C19H15F6NO4/c1-2-16(27)26-15-6-3-10(7-12(15)17(28)29)9-30-11-4-5-13(18(20,21)22)14(8-11)19(23,24)25/h3-8H,2,9H2,1H3,(H,26,27)(H,28,29)
InChIKeyNMMVXNICYMIHTB-UHFFFAOYSA-N
XLogP5.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.32
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[3,4-bis(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid?
The IUPAC name of 5-[[3,4-bis(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid (CID 24996583) is 5-[[3,4-bis(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid.
What is the SMILES notation for 5-[[3,4-bis(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid?
The canonical SMILES for 5-[[3,4-bis(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid is CCC(=O)Nc1ccc(COc2ccc(C(F)(F)F)c(C(F)(F)F)c2)cc1C(=O)O.
What is the InChIKey of 5-[[3,4-bis(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid?
The InChIKey is NMMVXNICYMIHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F6NO4/c1-2-16(27)26-15-6-3-10(7-12(15)17(28)29)9-30-11-4-5-13(18(20,21)22)14(8-11)19(23,24)25/h3-8H,2,9H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 5-[[3,4-bis(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid?
5-[[3,4-bis(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid has a molecular weight of 435.32 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,4-bis(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid is sourced from PubChem (CID 24996583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).