2-[(1R)-1-amino-2-cyclopropylethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride

C12H14BrClF3NO — CID 171259060

IUPAC2-[(1R)-1-amino-2-cyclopropylethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
SMILESCl.N[C@H](CC1CC1)c1c(C(F)(F)F)ccc(Br)c1O
InChIInChI=1S/C12H13BrF3NO.ClH/c13-8-4-3-7(12(14,15)16)10(11(8)18)9(17)5-6-1-2-6;/h3-4,6,9,18H,1-2,5,17H2;1H/t9-;/m1./s1
InChIKeyBCJJEVUNYCHQNX-SBSPUUFOSA-N
MW360.60 g/mol
LogP4.40
Rot. Bonds3

About 2-[(1R)-1-amino-2-cyclopropylethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride

2-[(1R)-1-amino-2-cyclopropylethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride (PubChem CID 171259060) has the molecular formula C12H14BrClF3NO and a molecular weight of 360.60 g/mol. Its IUPAC name is 2-[(1R)-1-amino-2-cyclopropylethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-2-cyclopropylethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
PubChem CID171259060
Molecular FormulaC12H14BrClF3NO
Molecular Weight360.60 g/mol
Exact Mass358.99
IUPAC Name2-[(1R)-1-amino-2-cyclopropylethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
SMILESCl.N[C@H](CC1CC1)c1c(C(F)(F)F)ccc(Br)c1O
InChIInChI=1S/C12H13BrF3NO.ClH/c13-8-4-3-7(12(14,15)16)10(11(8)18)9(17)5-6-1-2-6;/h3-4,6,9,18H,1-2,5,17H2;1H/t9-;/m1./s1
InChIKeyBCJJEVUNYCHQNX-SBSPUUFOSA-N
XLogP4.40
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.60
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-aminobut-3-enyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
CID 171255695
2-[(S)-amino(cyclobutyl)methyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
CID 171255701
2-[(1R)-1-amino-2-cyclopropylethyl]-6-bromo-3-chlorophenol
CID 131332411
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
CID 171255690
2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-(trifluoromethyl)phenol
CID 171259053
methyl (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate
CID 171255683
3-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171257994
(1R)-2-cyclopropyl-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethanamine
CID 171209096
(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2-cyclopropylethanamine
CID 171226771
(1R)-2-cyclopropyl-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 171209483
2-[(1S)-1-amino-2-fluoroethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
CID 171259092
2-(1-amino-2-cyclopropylethyl)benzene-1,3-diol
CID 130061799

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-2-cyclopropylethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-2-cyclopropylethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride (CID 171259060) is 2-[(1R)-1-amino-2-cyclopropylethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-2-cyclopropylethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-2-cyclopropylethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride is Cl.N[C@H](CC1CC1)c1c(C(F)(F)F)ccc(Br)c1O.
What is the InChIKey of 2-[(1R)-1-amino-2-cyclopropylethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride?
The InChIKey is BCJJEVUNYCHQNX-SBSPUUFOSA-N. The full InChI is InChI=1S/C12H13BrF3NO.ClH/c13-8-4-3-7(12(14,15)16)10(11(8)18)9(17)5-6-1-2-6;/h3-4,6,9,18H,1-2,5,17H2;1H/t9-;/m1./s1.
What are the key properties of 2-[(1R)-1-amino-2-cyclopropylethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride?
2-[(1R)-1-amino-2-cyclopropylethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride has a molecular weight of 360.60 g/mol, XLogP of 4.40, 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-2-cyclopropylethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride is sourced from PubChem (CID 171259060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).