1-(5-bromo-2,3-difluorophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol

C13H16BrF2NO2 — CID 107097942

IUPAC1-(5-bromo-2,3-difluorophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol
SMILESCC(O)(CNC1CC1)COc1cc(Br)cc(F)c1F
InChIInChI=1S/C13H16BrF2NO2/c1-13(18,6-17-9-2-3-9)7-19-11-5-8(14)4-10(15)12(11)16/h4-5,9,17-18H,2-3,6-7H2,1H3
InChIKeyINJMJYIUSRCEQH-UHFFFAOYSA-N
MW336.18 g/mol
LogP2.61
Rot. Bonds6

About 1-(5-bromo-2,3-difluorophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol

1-(5-bromo-2,3-difluorophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol (PubChem CID 107097942) has the molecular formula C13H16BrF2NO2 and a molecular weight of 336.18 g/mol. Its IUPAC name is 1-(5-bromo-2,3-difluorophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(5-bromo-2,3-difluorophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol
PubChem CID107097942
Molecular FormulaC13H16BrF2NO2
Molecular Weight336.18 g/mol
Exact Mass335.03
IUPAC Name1-(5-bromo-2,3-difluorophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol
SMILESCC(O)(CNC1CC1)COc1cc(Br)cc(F)c1F
InChIInChI=1S/C13H16BrF2NO2/c1-13(18,6-17-9-2-3-9)7-19-11-5-8(14)4-10(15)12(11)16/h4-5,9,17-18H,2-3,6-7H2,1H3
InChIKeyINJMJYIUSRCEQH-UHFFFAOYSA-N
XLogP2.61
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-2-methylphenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol
CID 107283630
1-(5-bromo-2,3-difluorophenoxy)-2-methylbutan-2-ol
CID 107100783
1-(4-bromo-2-chlorophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol
CID 66336244
1-(cyclopropylamino)-3-(2-fluoro-3-methylphenoxy)-2-methylpropan-2-ol
CID 107657515
N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]cyclopropanamine
CID 107100647
1-(cyclopropylamino)-3-(2-fluoro-4-nitrophenoxy)-2-methylpropan-2-ol
CID 66336708
N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]cyclohexanamine
CID 107101679
1-(1-bromonaphthalen-2-yl)oxy-3-(cyclopropylamino)-2-methylpropan-2-ol
CID 66335499
1-(3-bromo-5-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol
CID 103588492
1-(2-chlorophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol
CID 66336227
1-(cyclopropylamino)-3-(2-ethylphenoxy)-2-methylpropan-2-ol
CID 66336099
1-(5-bromo-2,3-difluorophenoxy)-3-methoxypropan-2-one
CID 107508257

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-difluorophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol?
The IUPAC name of 1-(5-bromo-2,3-difluorophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol (CID 107097942) is 1-(5-bromo-2,3-difluorophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol.
What is the SMILES notation for 1-(5-bromo-2,3-difluorophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol?
The canonical SMILES for 1-(5-bromo-2,3-difluorophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol is CC(O)(CNC1CC1)COc1cc(Br)cc(F)c1F.
What is the InChIKey of 1-(5-bromo-2,3-difluorophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol?
The InChIKey is INJMJYIUSRCEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NO2/c1-13(18,6-17-9-2-3-9)7-19-11-5-8(14)4-10(15)12(11)16/h4-5,9,17-18H,2-3,6-7H2,1H3.
What are the key properties of 1-(5-bromo-2,3-difluorophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol?
1-(5-bromo-2,3-difluorophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol has a molecular weight of 336.18 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-difluorophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol is sourced from PubChem (CID 107097942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).