2-(4-amino-3-iodophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

C9H6F6INO — CID 58857248

IUPAC2-(4-amino-3-iodophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESNc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1I
InChIInChI=1S/C9H6F6INO/c10-8(11,12)7(18,9(13,14)15)4-1-2-6(17)5(16)3-4/h1-3,18H,17H2
InChIKeyGHSWKQMAYRYIJW-UHFFFAOYSA-N
MW385.05 g/mol
LogP3.19
Rot. Bonds1

About 2-(4-amino-3-iodophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

2-(4-amino-3-iodophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 58857248) has the molecular formula C9H6F6INO and a molecular weight of 385.05 g/mol. Its IUPAC name is 2-(4-amino-3-iodophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-(4-amino-3-iodophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID58857248
Molecular FormulaC9H6F6INO
Molecular Weight385.05 g/mol
Exact Mass384.94
IUPAC Name2-(4-amino-3-iodophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESNc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1I
InChIInChI=1S/C9H6F6INO/c10-8(11,12)7(18,9(13,14)15)4-1-2-6(17)5(16)3-4/h1-3,18H,17H2
InChIKeyGHSWKQMAYRYIJW-UHFFFAOYSA-N
XLogP3.19
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.05
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-iodophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-(4-amino-3-iodophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 58857248) is 2-(4-amino-3-iodophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-(4-amino-3-iodophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-(4-amino-3-iodophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol is Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1I.
What is the InChIKey of 2-(4-amino-3-iodophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is GHSWKQMAYRYIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6INO/c10-8(11,12)7(18,9(13,14)15)4-1-2-6(17)5(16)3-4/h1-3,18H,17H2.
What are the key properties of 2-(4-amino-3-iodophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-(4-amino-3-iodophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 385.05 g/mol, XLogP of 3.19, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-iodophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 58857248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).