5-iodo-2-(1,1,1-trifluoropropan-2-yloxy)aniline

C9H9F3INO — CID 66277141

IUPAC5-iodo-2-(1,1,1-trifluoropropan-2-yloxy)aniline
SMILESCC(Oc1ccc(I)cc1N)C(F)(F)F
InChIInChI=1S/C9H9F3INO/c1-5(9(10,11)12)15-8-3-2-6(13)4-7(8)14/h2-5H,14H2,1H3
InChIKeyYUUSWDMXMZSOTM-UHFFFAOYSA-N
MW331.08 g/mol
LogP3.20
Rot. Bonds2

About 5-iodo-2-(1,1,1-trifluoropropan-2-yloxy)aniline

5-iodo-2-(1,1,1-trifluoropropan-2-yloxy)aniline (PubChem CID 66277141) has the molecular formula C9H9F3INO and a molecular weight of 331.08 g/mol. Its IUPAC name is 5-iodo-2-(1,1,1-trifluoropropan-2-yloxy)aniline.

Molecular Properties

Compound Name5-iodo-2-(1,1,1-trifluoropropan-2-yloxy)aniline
PubChem CID66277141
Molecular FormulaC9H9F3INO
Molecular Weight331.08 g/mol
Exact Mass330.97
IUPAC Name5-iodo-2-(1,1,1-trifluoropropan-2-yloxy)aniline
SMILESCC(Oc1ccc(I)cc1N)C(F)(F)F
InChIInChI=1S/C9H9F3INO/c1-5(9(10,11)12)15-8-3-2-6(13)4-7(8)14/h2-5H,14H2,1H3
InChIKeyYUUSWDMXMZSOTM-UHFFFAOYSA-N
XLogP3.20
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.08
LogP ≤ 53.20
H-Bond Donors ≤ 51
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 5-iodo-2-(1,1,1-trifluoropropan-2-yloxy)aniline?
The IUPAC name of 5-iodo-2-(1,1,1-trifluoropropan-2-yloxy)aniline (CID 66277141) is 5-iodo-2-(1,1,1-trifluoropropan-2-yloxy)aniline.
What is the SMILES notation for 5-iodo-2-(1,1,1-trifluoropropan-2-yloxy)aniline?
The canonical SMILES for 5-iodo-2-(1,1,1-trifluoropropan-2-yloxy)aniline is CC(Oc1ccc(I)cc1N)C(F)(F)F.
What is the InChIKey of 5-iodo-2-(1,1,1-trifluoropropan-2-yloxy)aniline?
The InChIKey is YUUSWDMXMZSOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3INO/c1-5(9(10,11)12)15-8-3-2-6(13)4-7(8)14/h2-5H,14H2,1H3.
What are the key properties of 5-iodo-2-(1,1,1-trifluoropropan-2-yloxy)aniline?
5-iodo-2-(1,1,1-trifluoropropan-2-yloxy)aniline has a molecular weight of 331.08 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(1,1,1-trifluoropropan-2-yloxy)aniline is sourced from PubChem (CID 66277141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).