2-(1-aminoethyl)-6-fluoro-4-nitrophenol

C8H9FN2O3 — CID 117289050

IUPAC2-(1-aminoethyl)-6-fluoro-4-nitrophenol
SMILESCC(N)c1cc([N+](=O)[O-])cc(F)c1O
InChIInChI=1S/C8H9FN2O3/c1-4(10)6-2-5(11(13)14)3-7(9)8(6)12/h2-4,12H,10H2,1H3
InChIKeyXBBFNYISCOAHMP-UHFFFAOYSA-N
MW200.17 g/mol
LogP1.46
Rot. Bonds2

About 2-(1-aminoethyl)-6-fluoro-4-nitrophenol

2-(1-aminoethyl)-6-fluoro-4-nitrophenol (PubChem CID 117289050) has the molecular formula C8H9FN2O3 and a molecular weight of 200.17 g/mol. Its IUPAC name is 2-(1-aminoethyl)-6-fluoro-4-nitrophenol.

Molecular Properties

Compound Name2-(1-aminoethyl)-6-fluoro-4-nitrophenol
PubChem CID117289050
Molecular FormulaC8H9FN2O3
Molecular Weight200.17 g/mol
Exact Mass200.06
IUPAC Name2-(1-aminoethyl)-6-fluoro-4-nitrophenol
SMILESCC(N)c1cc([N+](=O)[O-])cc(F)c1O
InChIInChI=1S/C8H9FN2O3/c1-4(10)6-2-5(11(13)14)3-7(9)8(6)12/h2-4,12H,10H2,1H3
InChIKeyXBBFNYISCOAHMP-UHFFFAOYSA-N
XLogP1.46
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.17
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-aminopropyl]-6-fluoro-4-nitrophenol
CID 131529653
2-[(1R)-1,2-diaminoethyl]-6-fluoro-4-nitrophenol
CID 66517594
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-nitrophenol
CID 171254705
methyl 2-(3-fluoro-2-hydroxy-5-nitrophenyl)-2-hydroxyacetate
CID 117364125
2-[(1S)-1-aminobut-3-enyl]-6-fluoro-4-nitrophenol;hydrochloride
CID 171254684
(1R)-1-(2-fluoro-3-methyl-5-nitrophenyl)ethanamine
CID 159158940
methyl (3R)-3-amino-3-(3-fluoro-2-hydroxy-5-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171254677
2-[(S)-amino(thiophen-2-yl)methyl]-6-fluoro-4-nitrophenol;hydrochloride
CID 171258039
2-[(1S)-1-aminoethyl]-4,6-difluorophenol
CID 55255860
2-[(1R)-1-aminoethyl]-4,6-difluorophenol
CID 130688365
ethyl (3S)-3-amino-2,2-difluoro-3-(3-fluoro-2-hydroxy-5-nitrophenyl)propanoate;hydrochloride
CID 171258022
2-[(1S)-1-aminoethyl]-4-nitrophenol;hydrochloride
CID 171217252

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-6-fluoro-4-nitrophenol?
The IUPAC name of 2-(1-aminoethyl)-6-fluoro-4-nitrophenol (CID 117289050) is 2-(1-aminoethyl)-6-fluoro-4-nitrophenol.
What is the SMILES notation for 2-(1-aminoethyl)-6-fluoro-4-nitrophenol?
The canonical SMILES for 2-(1-aminoethyl)-6-fluoro-4-nitrophenol is CC(N)c1cc([N+](=O)[O-])cc(F)c1O.
What is the InChIKey of 2-(1-aminoethyl)-6-fluoro-4-nitrophenol?
The InChIKey is XBBFNYISCOAHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN2O3/c1-4(10)6-2-5(11(13)14)3-7(9)8(6)12/h2-4,12H,10H2,1H3.
What are the key properties of 2-(1-aminoethyl)-6-fluoro-4-nitrophenol?
2-(1-aminoethyl)-6-fluoro-4-nitrophenol has a molecular weight of 200.17 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-6-fluoro-4-nitrophenol is sourced from PubChem (CID 117289050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).