[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 3,4,5-trimethoxybenzoate

C19H17F6NO5 — CID 2332516

IUPAC[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OC(c2ccc(N)cc2)(C(F)(F)F)C(F)(F)F)cc(OC)c1OC
InChIInChI=1S/C19H17F6NO5/c1-28-13-8-10(9-14(29-2)15(13)30-3)16(27)31-17(18(20,21)22,19(23,24)25)11-4-6-12(26)7-5-11/h4-9H,26H2,1-3H3
InChIKeyBOOMJLCXVSXEJM-UHFFFAOYSA-N
MW453.34 g/mol
LogP4.47
Rot. Bonds6

About [2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 3,4,5-trimethoxybenzoate

[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 3,4,5-trimethoxybenzoate (PubChem CID 2332516) has the molecular formula C19H17F6NO5 and a molecular weight of 453.34 g/mol. Its IUPAC name is [2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 3,4,5-trimethoxybenzoate
PubChem CID2332516
Molecular FormulaC19H17F6NO5
Molecular Weight453.34 g/mol
Exact Mass453.10
IUPAC Name[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OC(c2ccc(N)cc2)(C(F)(F)F)C(F)(F)F)cc(OC)c1OC
InChIInChI=1S/C19H17F6NO5/c1-28-13-8-10(9-14(29-2)15(13)30-3)16(27)31-17(18(20,21)22,19(23,24)25)11-4-6-12(26)7-5-11/h4-9H,26H2,1-3H3
InChIKeyBOOMJLCXVSXEJM-UHFFFAOYSA-N
XLogP4.47
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 3,4,5-trimethoxybenzoate (CID 2332516) is [2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OC(c2ccc(N)cc2)(C(F)(F)F)C(F)(F)F)cc(OC)c1OC.
What is the InChIKey of [2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 3,4,5-trimethoxybenzoate?
The InChIKey is BOOMJLCXVSXEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6NO5/c1-28-13-8-10(9-14(29-2)15(13)30-3)16(27)31-17(18(20,21)22,19(23,24)25)11-4-6-12(26)7-5-11/h4-9H,26H2,1-3H3.
What are the key properties of [2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 3,4,5-trimethoxybenzoate?
[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 3,4,5-trimethoxybenzoate has a molecular weight of 453.34 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 2332516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).