2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-iodo-6-methoxyphenol

C9H9F3INO2 — CID 66510452

IUPAC2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-iodo-6-methoxyphenol
SMILESCOc1cc(I)cc([C@H](N)C(F)(F)F)c1O
InChIInChI=1S/C9H9F3INO2/c1-16-6-3-4(13)2-5(7(6)15)8(14)9(10,11)12/h2-3,8,15H,14H2,1H3/t8-/m0/s1
InChIKeyINRBWHXRXQRIQL-QMMMGPOBSA-N
MW347.07 g/mol
LogP2.57
Rot. Bonds2

About 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-iodo-6-methoxyphenol

2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-iodo-6-methoxyphenol (PubChem CID 66510452) has the molecular formula C9H9F3INO2 and a molecular weight of 347.07 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-iodo-6-methoxyphenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-iodo-6-methoxyphenol
PubChem CID66510452
Molecular FormulaC9H9F3INO2
Molecular Weight347.07 g/mol
Exact Mass346.96
IUPAC Name2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-iodo-6-methoxyphenol
SMILESCOc1cc(I)cc([C@H](N)C(F)(F)F)c1O
InChIInChI=1S/C9H9F3INO2/c1-16-6-3-4(13)2-5(7(6)15)8(14)9(10,11)12/h2-3,8,15H,14H2,1H3/t8-/m0/s1
InChIKeyINRBWHXRXQRIQL-QMMMGPOBSA-N
XLogP2.57
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.07
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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]-4-iodo-6-methoxyphenol?
The IUPAC name of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-iodo-6-methoxyphenol (CID 66510452) is 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-iodo-6-methoxyphenol.
What is the SMILES notation for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-iodo-6-methoxyphenol?
The canonical SMILES for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-iodo-6-methoxyphenol is COc1cc(I)cc([C@H](N)C(F)(F)F)c1O.
What is the InChIKey of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-iodo-6-methoxyphenol?
The InChIKey is INRBWHXRXQRIQL-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H9F3INO2/c1-16-6-3-4(13)2-5(7(6)15)8(14)9(10,11)12/h2-3,8,15H,14H2,1H3/t8-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-iodo-6-methoxyphenol?
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-iodo-6-methoxyphenol has a molecular weight of 347.07 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-iodo-6-methoxyphenol is sourced from PubChem (CID 66510452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).