2-[(1R)-1-amino-3-methylbut-3-enyl]-4-fluoro-6-nitrophenol;hydrochloride

C11H14ClFN2O3 — CID 171258847

IUPAC2-[(1R)-1-amino-3-methylbut-3-enyl]-4-fluoro-6-nitrophenol;hydrochloride
SMILESC=C(C)C[C@@H](N)c1cc(F)cc([N+](=O)[O-])c1O.Cl
InChIInChI=1S/C11H13FN2O3.ClH/c1-6(2)3-9(13)8-4-7(12)5-10(11(8)15)14(16)17;/h4-5,9,15H,1,3,13H2,2H3;1H/t9-;/m1./s1
InChIKeyHZZMCAQERJHVEF-SBSPUUFOSA-N
MW276.70 g/mol
LogP2.83
Rot. Bonds4

About 2-[(1R)-1-amino-3-methylbut-3-enyl]-4-fluoro-6-nitrophenol;hydrochloride

2-[(1R)-1-amino-3-methylbut-3-enyl]-4-fluoro-6-nitrophenol;hydrochloride (PubChem CID 171258847) has the molecular formula C11H14ClFN2O3 and a molecular weight of 276.70 g/mol. Its IUPAC name is 2-[(1R)-1-amino-3-methylbut-3-enyl]-4-fluoro-6-nitrophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-3-methylbut-3-enyl]-4-fluoro-6-nitrophenol;hydrochloride
PubChem CID171258847
Molecular FormulaC11H14ClFN2O3
Molecular Weight276.70 g/mol
Exact Mass276.07
IUPAC Name2-[(1R)-1-amino-3-methylbut-3-enyl]-4-fluoro-6-nitrophenol;hydrochloride
SMILESC=C(C)C[C@@H](N)c1cc(F)cc([N+](=O)[O-])c1O.Cl
InChIInChI=1S/C11H13FN2O3.ClH/c1-6(2)3-9(13)8-4-7(12)5-10(11(8)15)14(16)17;/h4-5,9,15H,1,3,13H2,2H3;1H/t9-;/m1./s1
InChIKeyHZZMCAQERJHVEF-SBSPUUFOSA-N
XLogP2.83
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.70
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

methyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 171255458
3-[(1R)-1-amino-3-methylbut-3-enyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
CID 171259188
2-[(1S)-1-aminopent-4-enyl]-4-fluoro-6-nitrophenol;hydrochloride
CID 171255499
2-amino-6-[(1S)-1-amino-3-methylbut-3-enyl]-4-fluorophenol
CID 171253945
4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]-6-nitrophenol
CID 171301792
2-[(1S)-1-amino-3-methylbut-3-enyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171232927
ethyl (3S)-3-amino-2-fluoro-3-(5-fluoro-2-hydroxy-3-nitrophenyl)propanoate
CID 171258844
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-fluoro-6-nitrophenol
CID 66511647
4-[(1S)-1-amino-3-methylbut-3-enyl]-2-nitrophenol;hydrochloride
CID 171219491
(1R)-1-(5-chloro-2-nitrophenyl)-3-methylbut-3-en-1-amine
CID 171206413
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol;hydrochloride
CID 171199963
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol
CID 171199962

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-3-methylbut-3-enyl]-4-fluoro-6-nitrophenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-3-methylbut-3-enyl]-4-fluoro-6-nitrophenol;hydrochloride (CID 171258847) is 2-[(1R)-1-amino-3-methylbut-3-enyl]-4-fluoro-6-nitrophenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-3-methylbut-3-enyl]-4-fluoro-6-nitrophenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-3-methylbut-3-enyl]-4-fluoro-6-nitrophenol;hydrochloride is C=C(C)C[C@@H](N)c1cc(F)cc([N+](=O)[O-])c1O.Cl.
What is the InChIKey of 2-[(1R)-1-amino-3-methylbut-3-enyl]-4-fluoro-6-nitrophenol;hydrochloride?
The InChIKey is HZZMCAQERJHVEF-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H13FN2O3.ClH/c1-6(2)3-9(13)8-4-7(12)5-10(11(8)15)14(16)17;/h4-5,9,15H,1,3,13H2,2H3;1H/t9-;/m1./s1.
What are the key properties of 2-[(1R)-1-amino-3-methylbut-3-enyl]-4-fluoro-6-nitrophenol;hydrochloride?
2-[(1R)-1-amino-3-methylbut-3-enyl]-4-fluoro-6-nitrophenol;hydrochloride has a molecular weight of 276.70 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-3-methylbut-3-enyl]-4-fluoro-6-nitrophenol;hydrochloride is sourced from PubChem (CID 171258847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).