4-[(1R)-1-amino-3-fluoropropyl]-2-methoxy-6-nitrophenol;hydrochloride

C10H14ClFN2O4 — CID 171208094

IUPAC4-[(1R)-1-amino-3-fluoropropyl]-2-methoxy-6-nitrophenol;hydrochloride
SMILESCOc1cc([C@H](N)CCF)cc([N+](=O)[O-])c1O.Cl
InChIInChI=1S/C10H13FN2O4.ClH/c1-17-9-5-6(7(12)2-3-11)4-8(10(9)14)13(15)16;/h4-5,7,14H,2-3,12H2,1H3;1H/t7-;/m1./s1
InChIKeyXNRYJEHJDFRFAD-OGFXRTJISA-N
MW280.68 g/mol
LogP2.09
Rot. Bonds5

About 4-[(1R)-1-amino-3-fluoropropyl]-2-methoxy-6-nitrophenol;hydrochloride

4-[(1R)-1-amino-3-fluoropropyl]-2-methoxy-6-nitrophenol;hydrochloride (PubChem CID 171208094) has the molecular formula C10H14ClFN2O4 and a molecular weight of 280.68 g/mol. Its IUPAC name is 4-[(1R)-1-amino-3-fluoropropyl]-2-methoxy-6-nitrophenol;hydrochloride.

Molecular Properties

Compound Name4-[(1R)-1-amino-3-fluoropropyl]-2-methoxy-6-nitrophenol;hydrochloride
PubChem CID171208094
Molecular FormulaC10H14ClFN2O4
Molecular Weight280.68 g/mol
Exact Mass280.06
IUPAC Name4-[(1R)-1-amino-3-fluoropropyl]-2-methoxy-6-nitrophenol;hydrochloride
SMILESCOc1cc([C@H](N)CCF)cc([N+](=O)[O-])c1O.Cl
InChIInChI=1S/C10H13FN2O4.ClH/c1-17-9-5-6(7(12)2-3-11)4-8(10(9)14)13(15)16;/h4-5,7,14H,2-3,12H2,1H3;1H/t7-;/m1./s1
InChIKeyXNRYJEHJDFRFAD-OGFXRTJISA-N
XLogP2.09
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.68
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(1S)-1,2-diaminoethyl]-2-methoxy-6-nitrophenol
CID 66518103
4-[(1R)-1-amino-3,3-difluoropropyl]-2-methoxy-6-nitrophenol
CID 171313762
4-(4-aminobutan-2-yl)-2-methoxy-6-nitrophenol
CID 116987611
methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
CID 171249090
4-[(1S)-1-aminobut-3-enyl]-2-methoxy-6-nitrophenol
CID 171227659
methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate
CID 171249089
ethyl (3S)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
CID 171249110
4-[(1S)-1-amino-2-cyclopropylethyl]-2-methoxy-6-nitrophenol
CID 171227667
ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate
CID 171242381
4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-methoxy-6-nitrophenol
CID 171249105
4-[(1R)-1-aminoprop-2-enyl]-2-methoxy-6-nitrophenol
CID 171208075
4-[(1S)-1-aminoprop-2-enyl]-2-methoxy-6-nitrophenol
CID 171227655

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-amino-3-fluoropropyl]-2-methoxy-6-nitrophenol;hydrochloride?
The IUPAC name of 4-[(1R)-1-amino-3-fluoropropyl]-2-methoxy-6-nitrophenol;hydrochloride (CID 171208094) is 4-[(1R)-1-amino-3-fluoropropyl]-2-methoxy-6-nitrophenol;hydrochloride.
What is the SMILES notation for 4-[(1R)-1-amino-3-fluoropropyl]-2-methoxy-6-nitrophenol;hydrochloride?
The canonical SMILES for 4-[(1R)-1-amino-3-fluoropropyl]-2-methoxy-6-nitrophenol;hydrochloride is COc1cc([C@H](N)CCF)cc([N+](=O)[O-])c1O.Cl.
What is the InChIKey of 4-[(1R)-1-amino-3-fluoropropyl]-2-methoxy-6-nitrophenol;hydrochloride?
The InChIKey is XNRYJEHJDFRFAD-OGFXRTJISA-N. The full InChI is InChI=1S/C10H13FN2O4.ClH/c1-17-9-5-6(7(12)2-3-11)4-8(10(9)14)13(15)16;/h4-5,7,14H,2-3,12H2,1H3;1H/t7-;/m1./s1.
What are the key properties of 4-[(1R)-1-amino-3-fluoropropyl]-2-methoxy-6-nitrophenol;hydrochloride?
4-[(1R)-1-amino-3-fluoropropyl]-2-methoxy-6-nitrophenol;hydrochloride has a molecular weight of 280.68 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-amino-3-fluoropropyl]-2-methoxy-6-nitrophenol;hydrochloride is sourced from PubChem (CID 171208094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).