2-bromo-1-[3-bromo-5-(trifluoromethyl)phenyl]ethanol

C9H7Br2F3O — CID 70189456

IUPAC2-bromo-1-[3-bromo-5-(trifluoromethyl)phenyl]ethanol
SMILESOC(CBr)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C9H7Br2F3O/c10-4-8(15)5-1-6(9(12,13)14)3-7(11)2-5/h1-3,8,15H,4H2
InChIKeyIUYFGIMDKJACLN-UHFFFAOYSA-N
MW347.96 g/mol
LogP3.90
Rot. Bonds2

About 2-bromo-1-[3-bromo-5-(trifluoromethyl)phenyl]ethanol

2-bromo-1-[3-bromo-5-(trifluoromethyl)phenyl]ethanol (PubChem CID 70189456) has the molecular formula C9H7Br2F3O and a molecular weight of 347.96 g/mol. Its IUPAC name is 2-bromo-1-[3-bromo-5-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name2-bromo-1-[3-bromo-5-(trifluoromethyl)phenyl]ethanol
PubChem CID70189456
Molecular FormulaC9H7Br2F3O
Molecular Weight347.96 g/mol
Exact Mass345.88
IUPAC Name2-bromo-1-[3-bromo-5-(trifluoromethyl)phenyl]ethanol
SMILESOC(CBr)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C9H7Br2F3O/c10-4-8(15)5-1-6(9(12,13)14)3-7(11)2-5/h1-3,8,15H,4H2
InChIKeyIUYFGIMDKJACLN-UHFFFAOYSA-N
XLogP3.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.96
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]ethanol
CID 66515645
(2R,3R)-3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;hydrochloride
CID 171263130
(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171226723
(1S,2R)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol
CID 171268800
(1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
CID 171263137
(3,5-dibromophenyl)-[3-(trifluoromethyl)phenyl]methanol
CID 107978303
(1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]hexan-2-ol
CID 171263135
3-azido-1-[3-bromo-5-(trifluoromethyl)phenyl]propane-1,2-diol
CID 170827273
(1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]hexan-2-ol;hydrochloride
CID 171263136
4-amino-4-[3-bromo-5-(trifluoromethyl)phenyl]butanoic acid
CID 117116026
(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]pentane-1,5-diamine
CID 171226710
(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 131485773

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-bromo-5-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of 2-bromo-1-[3-bromo-5-(trifluoromethyl)phenyl]ethanol (CID 70189456) is 2-bromo-1-[3-bromo-5-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for 2-bromo-1-[3-bromo-5-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for 2-bromo-1-[3-bromo-5-(trifluoromethyl)phenyl]ethanol is OC(CBr)c1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 2-bromo-1-[3-bromo-5-(trifluoromethyl)phenyl]ethanol?
The InChIKey is IUYFGIMDKJACLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2F3O/c10-4-8(15)5-1-6(9(12,13)14)3-7(11)2-5/h1-3,8,15H,4H2.
What are the key properties of 2-bromo-1-[3-bromo-5-(trifluoromethyl)phenyl]ethanol?
2-bromo-1-[3-bromo-5-(trifluoromethyl)phenyl]ethanol has a molecular weight of 347.96 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-bromo-5-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 70189456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).