(1S)-1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanol

C8H5BrClF3O — CID 135348285

IUPAC(1S)-1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanol
SMILESO[C@@H](c1ccc(Cl)c(Br)c1)C(F)(F)F
InChIInChI=1S/C8H5BrClF3O/c9-5-3-4(1-2-6(5)10)7(14)8(11,12)13/h1-3,7,14H/t7-/m0/s1
InChIKeyONTXDZYLWLEIBL-ZETCQYMHSA-N
MW289.48 g/mol
LogP3.70
Rot. Bonds1

About (1S)-1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanol

(1S)-1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanol (PubChem CID 135348285) has the molecular formula C8H5BrClF3O and a molecular weight of 289.48 g/mol. Its IUPAC name is (1S)-1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name(1S)-1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanol
PubChem CID135348285
Molecular FormulaC8H5BrClF3O
Molecular Weight289.48 g/mol
Exact Mass287.92
IUPAC Name(1S)-1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanol
SMILESO[C@@H](c1ccc(Cl)c(Br)c1)C(F)(F)F
InChIInChI=1S/C8H5BrClF3O/c9-5-3-4(1-2-6(5)10)7(14)8(11,12)13/h1-3,7,14H/t7-/m0/s1
InChIKeyONTXDZYLWLEIBL-ZETCQYMHSA-N
XLogP3.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.48
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanol?
The IUPAC name of (1S)-1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanol (CID 135348285) is (1S)-1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanol.
What is the SMILES notation for (1S)-1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanol?
The canonical SMILES for (1S)-1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanol is O[C@@H](c1ccc(Cl)c(Br)c1)C(F)(F)F.
What is the InChIKey of (1S)-1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanol?
The InChIKey is ONTXDZYLWLEIBL-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H5BrClF3O/c9-5-3-4(1-2-6(5)10)7(14)8(11,12)13/h1-3,7,14H/t7-/m0/s1.
What are the key properties of (1S)-1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanol?
(1S)-1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanol has a molecular weight of 289.48 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 135348285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).