2-[(1S)-1-aminoethyl]-4,6-difluorophenol

C8H9F2NO — CID 55255860

IUPAC2-[(1S)-1-aminoethyl]-4,6-difluorophenol
SMILESC[C@H](N)c1cc(F)cc(F)c1O
InChIInChI=1S/C8H9F2NO/c1-4(11)6-2-5(9)3-7(10)8(6)12/h2-4,12H,11H2,1H3/t4-/m0/s1
InChIKeyKQTCENUBEJTCLA-BYPYZUCNSA-N
MW173.16 g/mol
LogP1.69
Rot. Bonds1

About 2-[(1S)-1-aminoethyl]-4,6-difluorophenol

2-[(1S)-1-aminoethyl]-4,6-difluorophenol (PubChem CID 55255860) has the molecular formula C8H9F2NO and a molecular weight of 173.16 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-4,6-difluorophenol.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-4,6-difluorophenol
PubChem CID55255860
Molecular FormulaC8H9F2NO
Molecular Weight173.16 g/mol
Exact Mass173.07
IUPAC Name2-[(1S)-1-aminoethyl]-4,6-difluorophenol
SMILESC[C@H](N)c1cc(F)cc(F)c1O
InChIInChI=1S/C8H9F2NO/c1-4(11)6-2-5(9)3-7(10)8(6)12/h2-4,12H,11H2,1H3/t4-/m0/s1
InChIKeyKQTCENUBEJTCLA-BYPYZUCNSA-N
XLogP1.69
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.16
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1-aminoethyl]-4,6-difluorophenol
CID 130688365
2-[(1R,2R)-1-amino-2-hydroxypropyl]-4,6-difluorophenol
CID 130730137
2-[(1S)-1-aminoethyl]-4-bromo-6-fluorophenol
CID 130713722
4-(1-aminoethyl)-2-chloro-6-fluorobenzene-1,3-diol
CID 84778822
3-[(1R)-1-aminoethyl]-5-fluoro-4-hydroxybenzoic acid
CID 55274678
3-(1-aminoethyl)-5-fluoro-2-hydroxybenzonitrile
CID 130062616
2-(1-aminoethyl)-6-fluoro-4-nitrophenol
CID 117289050
2,4-difluoro-6-[1-(2-hydroxyethylamino)ethyl]phenol
CID 104581588
methanol;2,4,6-trifluorophenol
CID 145053745
3-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoic acid
CID 53417356
2-[(1R)-1-aminoethyl]-4,5-difluorophenol
CID 55275252
ethyl 2-(3,5-difluoro-2-hydroxyphenyl)-2-hydroxyacetate
CID 117335730

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-4,6-difluorophenol?
The IUPAC name of 2-[(1S)-1-aminoethyl]-4,6-difluorophenol (CID 55255860) is 2-[(1S)-1-aminoethyl]-4,6-difluorophenol.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-4,6-difluorophenol?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-4,6-difluorophenol is C[C@H](N)c1cc(F)cc(F)c1O.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-4,6-difluorophenol?
The InChIKey is KQTCENUBEJTCLA-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H9F2NO/c1-4(11)6-2-5(9)3-7(10)8(6)12/h2-4,12H,11H2,1H3/t4-/m0/s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-4,6-difluorophenol?
2-[(1S)-1-aminoethyl]-4,6-difluorophenol has a molecular weight of 173.16 g/mol, XLogP of 1.69, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-4,6-difluorophenol is sourced from PubChem (CID 55255860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).