2-[(1S)-1-aminobutyl]-6-bromo-3,4-difluorophenol;hydrochloride

C10H13BrClF2NO — CID 171254514

IUPAC2-[(1S)-1-aminobutyl]-6-bromo-3,4-difluorophenol;hydrochloride
SMILESCCC[C@H](N)c1c(O)c(Br)cc(F)c1F.Cl
InChIInChI=1S/C10H12BrF2NO.ClH/c1-2-3-7(14)8-9(13)6(12)4-5(11)10(8)15;/h4,7,15H,2-3,14H2,1H3;1H/t7-;/m0./s1
InChIKeyMNKZMSIBGBTXSS-FJXQXJEOSA-N
MW316.57 g/mol
LogP3.65
Rot. Bonds3

About 2-[(1S)-1-aminobutyl]-6-bromo-3,4-difluorophenol;hydrochloride

2-[(1S)-1-aminobutyl]-6-bromo-3,4-difluorophenol;hydrochloride (PubChem CID 171254514) has the molecular formula C10H13BrClF2NO and a molecular weight of 316.57 g/mol. Its IUPAC name is 2-[(1S)-1-aminobutyl]-6-bromo-3,4-difluorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-aminobutyl]-6-bromo-3,4-difluorophenol;hydrochloride
PubChem CID171254514
Molecular FormulaC10H13BrClF2NO
Molecular Weight316.57 g/mol
Exact Mass314.98
IUPAC Name2-[(1S)-1-aminobutyl]-6-bromo-3,4-difluorophenol;hydrochloride
SMILESCCC[C@H](N)c1c(O)c(Br)cc(F)c1F.Cl
InChIInChI=1S/C10H12BrF2NO.ClH/c1-2-3-7(14)8-9(13)6(12)4-5(11)10(8)15;/h4,7,15H,2-3,14H2,1H3;1H/t7-;/m0./s1
InChIKeyMNKZMSIBGBTXSS-FJXQXJEOSA-N
XLogP3.65
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.57
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-1-aminopent-4-enyl]-6-bromo-3,4-difluorophenol;hydrochloride
CID 171257867
2-[(1R)-1-amino-3-methylbut-3-enyl]-6-bromo-3,4-difluorophenol;hydrochloride
CID 171257870
2-[(1S)-1-aminobutyl]-3,6-dibromophenol;hydrochloride
CID 171253320
2-[(1R)-1-aminobutyl]-3-bromo-6-fluorophenol
CID 130647359
3-[(1S)-1-aminobutyl]-2,4,6-tribromophenol
CID 131342741
2-[(1S)-1-aminobutyl]-3,4,5-trifluorophenol
CID 131506942
2-[(1R)-1-amino-2,2-dimethylpropyl]-6-bromo-3,4-difluorophenol
CID 131256767
(2S)-2-amino-2-(5-bromo-2,3-difluoro-6-hydroxyphenyl)acetic acid
CID 66513152
2-(1-amino-2-hydroxyethyl)-6-bromo-4-fluoro-3-methylphenol
CID 84711152
6-amino-2-[(1S)-1-aminobutyl]-3-bromophenol;hydrochloride
CID 171253086
2-[(1S)-1-aminobutyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253553
2-[(R)-amino(cyclopentyl)methyl]-6-bromo-3,4-difluorophenol
CID 171257846

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminobutyl]-6-bromo-3,4-difluorophenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-aminobutyl]-6-bromo-3,4-difluorophenol;hydrochloride (CID 171254514) is 2-[(1S)-1-aminobutyl]-6-bromo-3,4-difluorophenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-aminobutyl]-6-bromo-3,4-difluorophenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-aminobutyl]-6-bromo-3,4-difluorophenol;hydrochloride is CCC[C@H](N)c1c(O)c(Br)cc(F)c1F.Cl.
What is the InChIKey of 2-[(1S)-1-aminobutyl]-6-bromo-3,4-difluorophenol;hydrochloride?
The InChIKey is MNKZMSIBGBTXSS-FJXQXJEOSA-N. The full InChI is InChI=1S/C10H12BrF2NO.ClH/c1-2-3-7(14)8-9(13)6(12)4-5(11)10(8)15;/h4,7,15H,2-3,14H2,1H3;1H/t7-;/m0./s1.
What are the key properties of 2-[(1S)-1-aminobutyl]-6-bromo-3,4-difluorophenol;hydrochloride?
2-[(1S)-1-aminobutyl]-6-bromo-3,4-difluorophenol;hydrochloride has a molecular weight of 316.57 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminobutyl]-6-bromo-3,4-difluorophenol;hydrochloride is sourced from PubChem (CID 171254514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).