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

C9H7BrClF6NO — CID 171255690

IUPAC2-[(1R)-1-amino-2,2,2-trifluoroethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
SMILESCl.N[C@H](c1c(C(F)(F)F)ccc(Br)c1O)C(F)(F)F
InChIInChI=1S/C9H6BrF6NO.ClH/c10-4-2-1-3(8(11,12)13)5(6(4)18)7(17)9(14,15)16;/h1-2,7,18H,17H2;1H/t7-;/m1./s1
InChIKeyCHIJAGHJRIYROP-OGFXRTJISA-N
MW374.51 g/mol
LogP4.16
Rot. Bonds1

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

2-[(1R)-1-amino-2,2,2-trifluoroethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride (PubChem CID 171255690) has the molecular formula C9H7BrClF6NO and a molecular weight of 374.51 g/mol. Its IUPAC name is 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-2,2,2-trifluoroethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
PubChem CID171255690
Molecular FormulaC9H7BrClF6NO
Molecular Weight374.51 g/mol
Exact Mass372.93
IUPAC Name2-[(1R)-1-amino-2,2,2-trifluoroethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
SMILESCl.N[C@H](c1c(C(F)(F)F)ccc(Br)c1O)C(F)(F)F
InChIInChI=1S/C9H6BrF6NO.ClH/c10-4-2-1-3(8(11,12)13)5(6(4)18)7(17)9(14,15)16;/h1-2,7,18H,17H2;1H/t7-;/m1./s1
InChIKeyCHIJAGHJRIYROP-OGFXRTJISA-N
XLogP4.16
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 54.16
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-[(S)-amino(cyclobutyl)methyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
CID 171255701
2-[(1R)-1-amino-2-cyclopropylethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
CID 171259060
2-[(1S)-1-aminobut-3-enyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
CID 171255695
methyl (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate
CID 171259029
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-2,2,2-trifluoroethyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride
CID 171254539
2-amino-3-bromo-6-(trifluoromethyl)phenol
CID 130691630
6-bromo-2-methyl-3-(trifluoromethyl)phenol
CID 131341136
6-bromo-2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-3-(trifluoromethyl)phenol;dihydrochloride
CID 171301923
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-dibromophenol;hydrochloride
CID 171252875
3-bromo-2,6-bis(trifluoromethyl)phenol
CID 118997062

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride (CID 171255690) is 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride is Cl.N[C@H](c1c(C(F)(F)F)ccc(Br)c1O)C(F)(F)F.
What is the InChIKey of 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride?
The InChIKey is CHIJAGHJRIYROP-OGFXRTJISA-N. The full InChI is InChI=1S/C9H6BrF6NO.ClH/c10-4-2-1-3(8(11,12)13)5(6(4)18)7(17)9(14,15)16;/h1-2,7,18H,17H2;1H/t7-;/m1./s1.
What are the key properties of 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride?
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride has a molecular weight of 374.51 g/mol, XLogP of 4.16, 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-2,2,2-trifluoroethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride is sourced from PubChem (CID 171255690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).