2-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-dibromophenol;hydrochloride

C8H7Br2ClF3NO — CID 171252875

IUPAC2-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-dibromophenol;hydrochloride
SMILESCl.N[C@H](c1c(O)cc(Br)cc1Br)C(F)(F)F
InChIInChI=1S/C8H6Br2F3NO.ClH/c9-3-1-4(10)6(5(15)2-3)7(14)8(11,12)13;/h1-2,7,15H,14H2;1H/t7-;/m1./s1
InChIKeySUIQLYOTQZFWNZ-OGFXRTJISA-N
MW385.41 g/mol
LogP3.90
Rot. Bonds1

About 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-dibromophenol;hydrochloride

2-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-dibromophenol;hydrochloride (PubChem CID 171252875) has the molecular formula C8H7Br2ClF3NO and a molecular weight of 385.41 g/mol. Its IUPAC name is 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-dibromophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-dibromophenol;hydrochloride
PubChem CID171252875
Molecular FormulaC8H7Br2ClF3NO
Molecular Weight385.41 g/mol
Exact Mass382.85
IUPAC Name2-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-dibromophenol;hydrochloride
SMILESCl.N[C@H](c1c(O)cc(Br)cc1Br)C(F)(F)F
InChIInChI=1S/C8H6Br2F3NO.ClH/c9-3-1-4(10)6(5(15)2-3)7(14)8(11,12)13;/h1-2,7,15H,14H2;1H/t7-;/m1./s1
InChIKeySUIQLYOTQZFWNZ-OGFXRTJISA-N
XLogP3.90
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.90
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-amino-2,2,2-trifluoroethyl]-5-bromo-3-fluorophenol
CID 66511972
2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3,5-triol;hydrochloride
CID 171252076
3,5-dibromo-2-[(1S)-1,2-diaminoethyl]phenol;hydrochloride
CID 171256229
2-(1-amino-2,2,2-trifluoroethyl)-5-bromophenol
CID 77127813
methyl (2S)-2-amino-2-(2,4-dibromo-6-hydroxyphenyl)acetate;hydrochloride
CID 171256212
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,5-difluorophenol
CID 66511522
ethyl (3S)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171256245
2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3-diol
CID 66510899
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2,6-dibromophenol
CID 66510459
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
CID 171255690
5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-bromophenol
CID 130612128
4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-bromophenol
CID 66510341

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-dibromophenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-dibromophenol;hydrochloride (CID 171252875) is 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-dibromophenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-dibromophenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-dibromophenol;hydrochloride is Cl.N[C@H](c1c(O)cc(Br)cc1Br)C(F)(F)F.
What is the InChIKey of 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-dibromophenol;hydrochloride?
The InChIKey is SUIQLYOTQZFWNZ-OGFXRTJISA-N. The full InChI is InChI=1S/C8H6Br2F3NO.ClH/c9-3-1-4(10)6(5(15)2-3)7(14)8(11,12)13;/h1-2,7,15H,14H2;1H/t7-;/m1./s1.
What are the key properties of 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-dibromophenol;hydrochloride?
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-dibromophenol;hydrochloride has a molecular weight of 385.41 g/mol, XLogP of 3.90, 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]-3,5-dibromophenol;hydrochloride is sourced from PubChem (CID 171252875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).