[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 6-(2-iodobutanoyloxy)naphthalene-2-carboxylate

C19H15F6IO5 — CID 129121475

IUPAC[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 6-(2-iodobutanoyloxy)naphthalene-2-carboxylate
SMILESCCC(I)C(=O)Oc1ccc2cc(C(=O)OCC(O)(C(F)(F)F)C(F)(F)F)ccc2c1
InChIInChI=1S/C19H15F6IO5/c1-2-14(26)16(28)31-13-6-5-10-7-12(4-3-11(10)8-13)15(27)30-9-17(29,18(20,21)22)19(23,24)25/h3-8,14,29H,2,9H2,1H3
InChIKeyRBMSKYJINBOHJC-UHFFFAOYSA-N
MW564.22 g/mol
LogP4.97
Rot. Bonds6

About [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 6-(2-iodobutanoyloxy)naphthalene-2-carboxylate

[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 6-(2-iodobutanoyloxy)naphthalene-2-carboxylate (PubChem CID 129121475) has the molecular formula C19H15F6IO5 and a molecular weight of 564.22 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 6-(2-iodobutanoyloxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Name[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 6-(2-iodobutanoyloxy)naphthalene-2-carboxylate
PubChem CID129121475
Molecular FormulaC19H15F6IO5
Molecular Weight564.22 g/mol
Exact Mass563.99
IUPAC Name[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 6-(2-iodobutanoyloxy)naphthalene-2-carboxylate
SMILESCCC(I)C(=O)Oc1ccc2cc(C(=O)OCC(O)(C(F)(F)F)C(F)(F)F)ccc2c1
InChIInChI=1S/C19H15F6IO5/c1-2-14(26)16(28)31-13-6-5-10-7-12(4-3-11(10)8-13)15(27)30-9-17(29,18(20,21)22)19(23,24)25/h3-8,14,29H,2,9H2,1H3
InChIKeyRBMSKYJINBOHJC-UHFFFAOYSA-N
XLogP4.97
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.22
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 6-(2-iodobutanoyloxy)naphthalene-2-carboxylate?
The IUPAC name of [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 6-(2-iodobutanoyloxy)naphthalene-2-carboxylate (CID 129121475) is [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 6-(2-iodobutanoyloxy)naphthalene-2-carboxylate.
What is the SMILES notation for [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 6-(2-iodobutanoyloxy)naphthalene-2-carboxylate?
The canonical SMILES for [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 6-(2-iodobutanoyloxy)naphthalene-2-carboxylate is CCC(I)C(=O)Oc1ccc2cc(C(=O)OCC(O)(C(F)(F)F)C(F)(F)F)ccc2c1.
What is the InChIKey of [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 6-(2-iodobutanoyloxy)naphthalene-2-carboxylate?
The InChIKey is RBMSKYJINBOHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F6IO5/c1-2-14(26)16(28)31-13-6-5-10-7-12(4-3-11(10)8-13)15(27)30-9-17(29,18(20,21)22)19(23,24)25/h3-8,14,29H,2,9H2,1H3.
What are the key properties of [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 6-(2-iodobutanoyloxy)naphthalene-2-carboxylate?
[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 6-(2-iodobutanoyloxy)naphthalene-2-carboxylate has a molecular weight of 564.22 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 6-(2-iodobutanoyloxy)naphthalene-2-carboxylate is sourced from PubChem (CID 129121475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).