2-[(1R)-1-amino-2,2-dimethylpropyl]-6-bromo-3,4-difluorophenol

C11H14BrF2NO — CID 131256767

IUPAC2-[(1R)-1-amino-2,2-dimethylpropyl]-6-bromo-3,4-difluorophenol
SMILESCC(C)(C)[C@@H](N)c1c(O)c(Br)cc(F)c1F
InChIInChI=1S/C11H14BrF2NO/c1-11(2,3)10(15)7-8(14)6(13)4-5(12)9(7)16/h4,10,16H,15H2,1-3H3/t10-/m0/s1
InChIKeyPMRYBUSOJWVUPP-JTQLQIEISA-N
MW294.14 g/mol
LogP3.48
Rot. Bonds1

About 2-[(1R)-1-amino-2,2-dimethylpropyl]-6-bromo-3,4-difluorophenol

2-[(1R)-1-amino-2,2-dimethylpropyl]-6-bromo-3,4-difluorophenol (PubChem CID 131256767) has the molecular formula C11H14BrF2NO and a molecular weight of 294.14 g/mol. Its IUPAC name is 2-[(1R)-1-amino-2,2-dimethylpropyl]-6-bromo-3,4-difluorophenol.

Molecular Properties

Compound Name2-[(1R)-1-amino-2,2-dimethylpropyl]-6-bromo-3,4-difluorophenol
PubChem CID131256767
Molecular FormulaC11H14BrF2NO
Molecular Weight294.14 g/mol
Exact Mass293.02
IUPAC Name2-[(1R)-1-amino-2,2-dimethylpropyl]-6-bromo-3,4-difluorophenol
SMILESCC(C)(C)[C@@H](N)c1c(O)c(Br)cc(F)c1F
InChIInChI=1S/C11H14BrF2NO/c1-11(2,3)10(15)7-8(14)6(13)4-5(12)9(7)16/h4,10,16H,15H2,1-3H3/t10-/m0/s1
InChIKeyPMRYBUSOJWVUPP-JTQLQIEISA-N
XLogP3.48
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.14
LogP ≤ 53.48
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

methyl (3S)-3-amino-3-(5-bromo-2,3-difluoro-6-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171254492
(2S)-2-amino-2-(5-bromo-2,3-difluoro-6-hydroxyphenyl)acetic acid
CID 66513152
2-[(1S)-1-aminobutyl]-6-bromo-3,4-difluorophenol;hydrochloride
CID 171254514
2-[(1R)-1-amino-3-methylbut-3-enyl]-6-bromo-3,4-difluorophenol;hydrochloride
CID 171257870
4-[(1R)-1-amino-2,2-dimethylpropyl]-2,6-dibromophenol;hydrochloride
CID 171246271
2-[(R)-amino(cyclopentyl)methyl]-6-bromo-3,4-difluorophenol
CID 171257846
4-(1-amino-2,2-dimethylpropyl)-2,6-difluorophenol
CID 130042032
2-[(R)-amino(thiophen-2-yl)methyl]-6-bromo-3,4-difluorophenol
CID 171254508
2-[(1R)-1-aminopent-4-enyl]-6-bromo-3,4-difluorophenol;hydrochloride
CID 171257867
2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3,4-difluorophenol
CID 171257853
(1R)-1-(2-bromo-6-fluorophenyl)-2,2-dimethylpropan-1-amine
CID 130901944
2-[(1R)-1-amino-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride
CID 171256747

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-2,2-dimethylpropyl]-6-bromo-3,4-difluorophenol?
The IUPAC name of 2-[(1R)-1-amino-2,2-dimethylpropyl]-6-bromo-3,4-difluorophenol (CID 131256767) is 2-[(1R)-1-amino-2,2-dimethylpropyl]-6-bromo-3,4-difluorophenol.
What is the SMILES notation for 2-[(1R)-1-amino-2,2-dimethylpropyl]-6-bromo-3,4-difluorophenol?
The canonical SMILES for 2-[(1R)-1-amino-2,2-dimethylpropyl]-6-bromo-3,4-difluorophenol is CC(C)(C)[C@@H](N)c1c(O)c(Br)cc(F)c1F.
What is the InChIKey of 2-[(1R)-1-amino-2,2-dimethylpropyl]-6-bromo-3,4-difluorophenol?
The InChIKey is PMRYBUSOJWVUPP-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14BrF2NO/c1-11(2,3)10(15)7-8(14)6(13)4-5(12)9(7)16/h4,10,16H,15H2,1-3H3/t10-/m0/s1.
What are the key properties of 2-[(1R)-1-amino-2,2-dimethylpropyl]-6-bromo-3,4-difluorophenol?
2-[(1R)-1-amino-2,2-dimethylpropyl]-6-bromo-3,4-difluorophenol has a molecular weight of 294.14 g/mol, XLogP of 3.48, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-2,2-dimethylpropyl]-6-bromo-3,4-difluorophenol is sourced from PubChem (CID 131256767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).