[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino] 2-ethyloxane-4-carboxylate

C17H19F6NO4 — CID 91402343

IUPAC[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino] 2-ethyloxane-4-carboxylate
SMILESCCC1CC(C(=O)ONc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CCO1
InChIInChI=1S/C17H19F6NO4/c1-2-13-9-10(7-8-27-13)14(25)28-24-12-5-3-11(4-6-12)15(26,16(18,19)20)17(21,22)23/h3-6,10,13,24,26H,2,7-9H2,1H3
InChIKeyXVBFXJJEBVODDI-UHFFFAOYSA-N
MW415.33 g/mol
LogP4.07
Rot. Bonds5

About [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino] 2-ethyloxane-4-carboxylate

[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino] 2-ethyloxane-4-carboxylate (PubChem CID 91402343) has the molecular formula C17H19F6NO4 and a molecular weight of 415.33 g/mol. Its IUPAC name is [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino] 2-ethyloxane-4-carboxylate.

Molecular Properties

Compound Name[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino] 2-ethyloxane-4-carboxylate
PubChem CID91402343
Molecular FormulaC17H19F6NO4
Molecular Weight415.33 g/mol
Exact Mass415.12
IUPAC Name[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino] 2-ethyloxane-4-carboxylate
SMILESCCC1CC(C(=O)ONc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CCO1
InChIInChI=1S/C17H19F6NO4/c1-2-13-9-10(7-8-27-13)14(25)28-24-12-5-3-11(4-6-12)15(26,16(18,19)20)17(21,22)23/h3-6,10,13,24,26H,2,7-9H2,1H3
InChIKeyXVBFXJJEBVODDI-UHFFFAOYSA-N
XLogP4.07
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino] 2-ethyloxane-4-carboxylate?
The IUPAC name of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino] 2-ethyloxane-4-carboxylate (CID 91402343) is [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino] 2-ethyloxane-4-carboxylate.
What is the SMILES notation for [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino] 2-ethyloxane-4-carboxylate?
The canonical SMILES for [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino] 2-ethyloxane-4-carboxylate is CCC1CC(C(=O)ONc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CCO1.
What is the InChIKey of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino] 2-ethyloxane-4-carboxylate?
The InChIKey is XVBFXJJEBVODDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F6NO4/c1-2-13-9-10(7-8-27-13)14(25)28-24-12-5-3-11(4-6-12)15(26,16(18,19)20)17(21,22)23/h3-6,10,13,24,26H,2,7-9H2,1H3.
What are the key properties of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino] 2-ethyloxane-4-carboxylate?
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino] 2-ethyloxane-4-carboxylate has a molecular weight of 415.33 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino] 2-ethyloxane-4-carboxylate is sourced from PubChem (CID 91402343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).