2-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride

C12H16BrClF3NO — CID 171255670

IUPAC2-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride
SMILESCC(C)(C)[C@H](N)c1cc(Br)cc(C(F)(F)F)c1O.Cl
InChIInChI=1S/C12H15BrF3NO.ClH/c1-11(2,3)10(17)7-4-6(13)5-8(9(7)18)12(14,15)16;/h4-5,10,18H,17H2,1-3H3;1H/t10-;/m1./s1
InChIKeyVSEWEOIDECZMNV-HNCPQSOCSA-N
MW362.62 g/mol
LogP4.64
Rot. Bonds1

About 2-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride

2-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride (PubChem CID 171255670) has the molecular formula C12H16BrClF3NO and a molecular weight of 362.62 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride
PubChem CID171255670
Molecular FormulaC12H16BrClF3NO
Molecular Weight362.62 g/mol
Exact Mass361.01
IUPAC Name2-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride
SMILESCC(C)(C)[C@H](N)c1cc(Br)cc(C(F)(F)F)c1O.Cl
InChIInChI=1S/C12H15BrF3NO.ClH/c1-11(2,3)10(17)7-4-6(13)5-8(9(7)18)12(14,15)16;/h4-5,10,18H,17H2,1-3H3;1H/t10-;/m1./s1
InChIKeyVSEWEOIDECZMNV-HNCPQSOCSA-N
XLogP4.64
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.62
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-6-(trifluoromethyl)phenol;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-aminoethyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride
CID 171255621
2-[(1R)-1-amino-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride
CID 171256747
methyl (2S)-2-amino-2-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]acetate;hydrochloride
CID 171258970
methyl (3S)-3-amino-3-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate
CID 171258973
4-bromo-2-[(1S)-1,3-diaminopropyl]-6-(trifluoromethyl)phenol;hydrochloride
CID 171255666
2-[(1R)-1-amino-2,2-dimethylpropyl]-4,6-ditert-butylphenol;hydrochloride
CID 171247011
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride
CID 171256743
(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
CID 171242678
4-[(1R)-1-amino-2,2-dimethylpropyl]-2,6-dibromophenol;hydrochloride
CID 171246271
2-(4-aminobutan-2-yl)-4-bromo-6-tert-butylphenol
CID 117483916
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-chlorophenol;hydrochloride
CID 171253283
2-[(1R)-1-amino-2,2-dimethylpropyl]-4,6-diiodophenol;hydrochloride
CID 171251664

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride (CID 171255670) is 2-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride is CC(C)(C)[C@H](N)c1cc(Br)cc(C(F)(F)F)c1O.Cl.
What is the InChIKey of 2-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride?
The InChIKey is VSEWEOIDECZMNV-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H15BrF3NO.ClH/c1-11(2,3)10(17)7-4-6(13)5-8(9(7)18)12(14,15)16;/h4-5,10,18H,17H2,1-3H3;1H/t10-;/m1./s1.
What are the key properties of 2-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride?
2-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride has a molecular weight of 362.62 g/mol, XLogP of 4.64, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride is sourced from PubChem (CID 171255670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).