2-[(1R)-1-amino-3-methylbut-3-enyl]-6-bromo-3,4-difluorophenol;hydrochloride

C11H13BrClF2NO — CID 171257870

IUPAC2-[(1R)-1-amino-3-methylbut-3-enyl]-6-bromo-3,4-difluorophenol;hydrochloride
SMILESC=C(C)C[C@@H](N)c1c(O)c(Br)cc(F)c1F.Cl
InChIInChI=1S/C11H12BrF2NO.ClH/c1-5(2)3-8(15)9-10(14)7(13)4-6(12)11(9)16;/h4,8,16H,1,3,15H2,2H3;1H/t8-;/m1./s1
InChIKeyRWTBWBNTNWOXCS-DDWIOCJRSA-N
MW328.58 g/mol
LogP3.82
Rot. Bonds3

About 2-[(1R)-1-amino-3-methylbut-3-enyl]-6-bromo-3,4-difluorophenol;hydrochloride

2-[(1R)-1-amino-3-methylbut-3-enyl]-6-bromo-3,4-difluorophenol;hydrochloride (PubChem CID 171257870) has the molecular formula C11H13BrClF2NO and a molecular weight of 328.58 g/mol. Its IUPAC name is 2-[(1R)-1-amino-3-methylbut-3-enyl]-6-bromo-3,4-difluorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-3-methylbut-3-enyl]-6-bromo-3,4-difluorophenol;hydrochloride
PubChem CID171257870
Molecular FormulaC11H13BrClF2NO
Molecular Weight328.58 g/mol
Exact Mass326.98
IUPAC Name2-[(1R)-1-amino-3-methylbut-3-enyl]-6-bromo-3,4-difluorophenol;hydrochloride
SMILESC=C(C)C[C@@H](N)c1c(O)c(Br)cc(F)c1F.Cl
InChIInChI=1S/C11H12BrF2NO.ClH/c1-5(2)3-8(15)9-10(14)7(13)4-6(12)11(9)16;/h4,8,16H,1,3,15H2,2H3;1H/t8-;/m1./s1
InChIKeyRWTBWBNTNWOXCS-DDWIOCJRSA-N
XLogP3.82
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.58
LogP ≤ 53.82
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(1R)-1-amino-3-methylbut-3-enyl]-6-bromo-3,4-difluorophenol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1S)-1-aminobutyl]-6-bromo-3,4-difluorophenol;hydrochloride
CID 171254514
2-[(1R)-1-aminopent-4-enyl]-6-bromo-3,4-difluorophenol;hydrochloride
CID 171257867
(1R)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-en-1-amine;hydrochloride
CID 171204902
(1R)-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-en-1-amine;hydrochloride
CID 171210318
2-[(1R)-1-amino-3-methylbut-3-enyl]-3,5-difluorophenol;hydrochloride
CID 171256557
2-[(1R)-1-amino-2,2-dimethylpropyl]-6-bromo-3,4-difluorophenol
CID 131256767
2-[(1S)-1-amino-3-methylbut-3-enyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride
CID 171256207
(2S)-2-amino-2-(5-bromo-2,3-difluoro-6-hydroxyphenyl)acetic acid
CID 66513152
(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-en-1-amine
CID 130985582
1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-1-amine
CID 105004259
(1S)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-en-1-amine
CID 130939820
2-[(1R)-1-amino-3-methylbut-3-enyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
CID 171259131

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-3-methylbut-3-enyl]-6-bromo-3,4-difluorophenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-3-methylbut-3-enyl]-6-bromo-3,4-difluorophenol;hydrochloride (CID 171257870) is 2-[(1R)-1-amino-3-methylbut-3-enyl]-6-bromo-3,4-difluorophenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-3-methylbut-3-enyl]-6-bromo-3,4-difluorophenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-3-methylbut-3-enyl]-6-bromo-3,4-difluorophenol;hydrochloride is C=C(C)C[C@@H](N)c1c(O)c(Br)cc(F)c1F.Cl.
What is the InChIKey of 2-[(1R)-1-amino-3-methylbut-3-enyl]-6-bromo-3,4-difluorophenol;hydrochloride?
The InChIKey is RWTBWBNTNWOXCS-DDWIOCJRSA-N. The full InChI is InChI=1S/C11H12BrF2NO.ClH/c1-5(2)3-8(15)9-10(14)7(13)4-6(12)11(9)16;/h4,8,16H,1,3,15H2,2H3;1H/t8-;/m1./s1.
What are the key properties of 2-[(1R)-1-amino-3-methylbut-3-enyl]-6-bromo-3,4-difluorophenol;hydrochloride?
2-[(1R)-1-amino-3-methylbut-3-enyl]-6-bromo-3,4-difluorophenol;hydrochloride has a molecular weight of 328.58 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-3-methylbut-3-enyl]-6-bromo-3,4-difluorophenol;hydrochloride is sourced from PubChem (CID 171257870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).