2-[(1R)-1-amino-3-fluoropropyl]-4-bromo-6-methoxyphenol;hydrochloride

C10H14BrClFNO2 — CID 171212888

IUPAC2-[(1R)-1-amino-3-fluoropropyl]-4-bromo-6-methoxyphenol;hydrochloride
SMILESCOc1cc(Br)cc([C@H](N)CCF)c1O.Cl
InChIInChI=1S/C10H13BrFNO2.ClH/c1-15-9-5-6(11)4-7(10(9)14)8(13)2-3-12;/h4-5,8,14H,2-3,13H2,1H3;1H/t8-;/m1./s1
InChIKeyTWXXGVNSIZAXCG-DDWIOCJRSA-N
MW314.58 g/mol
LogP2.94
Rot. Bonds4

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

2-[(1R)-1-amino-3-fluoropropyl]-4-bromo-6-methoxyphenol;hydrochloride (PubChem CID 171212888) has the molecular formula C10H14BrClFNO2 and a molecular weight of 314.58 g/mol. Its IUPAC name is 2-[(1R)-1-amino-3-fluoropropyl]-4-bromo-6-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-3-fluoropropyl]-4-bromo-6-methoxyphenol;hydrochloride
PubChem CID171212888
Molecular FormulaC10H14BrClFNO2
Molecular Weight314.58 g/mol
Exact Mass312.99
IUPAC Name2-[(1R)-1-amino-3-fluoropropyl]-4-bromo-6-methoxyphenol;hydrochloride
SMILESCOc1cc(Br)cc([C@H](N)CCF)c1O.Cl
InChIInChI=1S/C10H13BrFNO2.ClH/c1-15-9-5-6(11)4-7(10(9)14)8(13)2-3-12;/h4-5,8,14H,2-3,13H2,1H3;1H/t8-;/m1./s1
InChIKeyTWXXGVNSIZAXCG-DDWIOCJRSA-N
XLogP2.94
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.58
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[(1R)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride
CID 171212863
2-[(1S)-1-amino-2-fluoroethyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171212860
2-[(1R)-1-amino-4-hydroxybutyl]-4-bromo-6-methoxyphenol
CID 171212914
2-[(1S)-1-aminopent-4-enyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171232519
4-[(1S)-1-amino-3-fluoropropyl]-2,3-dibromo-6-methoxyphenol
CID 171235131
2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-methoxyphenol
CID 171212873
ethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)propanoate
CID 171212910
(1S)-1-(4-bromo-2-methoxyphenyl)-3-fluoropropan-1-amine
CID 171224371
(1R)-1-(4-bromo-2-methoxyphenyl)-3-fluoropropan-1-amine
CID 171204798
ethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate
CID 171243943
2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-bromo-6-methoxyphenol
CID 131422660
4-bromo-2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol;hydrochloride
CID 171167280

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-3-fluoropropyl]-4-bromo-6-methoxyphenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-3-fluoropropyl]-4-bromo-6-methoxyphenol;hydrochloride (CID 171212888) is 2-[(1R)-1-amino-3-fluoropropyl]-4-bromo-6-methoxyphenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-3-fluoropropyl]-4-bromo-6-methoxyphenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-3-fluoropropyl]-4-bromo-6-methoxyphenol;hydrochloride is COc1cc(Br)cc([C@H](N)CCF)c1O.Cl.
What is the InChIKey of 2-[(1R)-1-amino-3-fluoropropyl]-4-bromo-6-methoxyphenol;hydrochloride?
The InChIKey is TWXXGVNSIZAXCG-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H13BrFNO2.ClH/c1-15-9-5-6(11)4-7(10(9)14)8(13)2-3-12;/h4-5,8,14H,2-3,13H2,1H3;1H/t8-;/m1./s1.
What are the key properties of 2-[(1R)-1-amino-3-fluoropropyl]-4-bromo-6-methoxyphenol;hydrochloride?
2-[(1R)-1-amino-3-fluoropropyl]-4-bromo-6-methoxyphenol;hydrochloride has a molecular weight of 314.58 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-3-fluoropropyl]-4-bromo-6-methoxyphenol;hydrochloride is sourced from PubChem (CID 171212888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).