2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-iodophenol

C8H7F3INO — CID 66512553

IUPAC2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-iodophenol
SMILESN[C@@H](c1ccc(I)cc1O)C(F)(F)F
InChIInChI=1S/C8H7F3INO/c9-8(10,11)7(13)5-2-1-4(12)3-6(5)14/h1-3,7,14H,13H2/t7-/m0/s1
InChIKeyWEBNDFAWCOHOTA-ZETCQYMHSA-N
MW317.05 g/mol
LogP2.56
Rot. Bonds1

About 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-iodophenol

2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-iodophenol (PubChem CID 66512553) has the molecular formula C8H7F3INO and a molecular weight of 317.05 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-iodophenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-iodophenol
PubChem CID66512553
Molecular FormulaC8H7F3INO
Molecular Weight317.05 g/mol
Exact Mass316.95
IUPAC Name2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-iodophenol
SMILESN[C@@H](c1ccc(I)cc1O)C(F)(F)F
InChIInChI=1S/C8H7F3INO/c9-8(10,11)7(13)5-2-1-4(12)3-6(5)14/h1-3,7,14H,13H2/t7-/m0/s1
InChIKeyWEBNDFAWCOHOTA-ZETCQYMHSA-N
XLogP2.56
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.05
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-iodophenol?
The IUPAC name of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-iodophenol (CID 66512553) is 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-iodophenol.
What is the SMILES notation for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-iodophenol?
The canonical SMILES for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-iodophenol is N[C@@H](c1ccc(I)cc1O)C(F)(F)F.
What is the InChIKey of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-iodophenol?
The InChIKey is WEBNDFAWCOHOTA-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H7F3INO/c9-8(10,11)7(13)5-2-1-4(12)3-6(5)14/h1-3,7,14H,13H2/t7-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-iodophenol?
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-iodophenol has a molecular weight of 317.05 g/mol, XLogP of 2.56, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-iodophenol is sourced from PubChem (CID 66512553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).