1-[4-bromo-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol

C12H10BrF3N2O — CID 82970815

IUPAC1-[4-bromo-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol
SMILESCC(O)c1ccc(Br)cc1-n1cc(C(F)(F)F)cn1
InChIInChI=1S/C12H10BrF3N2O/c1-7(19)10-3-2-9(13)4-11(10)18-6-8(5-17-18)12(14,15)16/h2-7,19H,1H3
InChIKeyQMMCHDXTBNCKCO-UHFFFAOYSA-N
MW335.12 g/mol
LogP3.71
Rot. Bonds2

About 1-[4-bromo-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol

1-[4-bromo-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol (PubChem CID 82970815) has the molecular formula C12H10BrF3N2O and a molecular weight of 335.12 g/mol. Its IUPAC name is 1-[4-bromo-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol.

Molecular Properties

Compound Name1-[4-bromo-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol
PubChem CID82970815
Molecular FormulaC12H10BrF3N2O
Molecular Weight335.12 g/mol
Exact Mass333.99
IUPAC Name1-[4-bromo-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol
SMILESCC(O)c1ccc(Br)cc1-n1cc(C(F)(F)F)cn1
InChIInChI=1S/C12H10BrF3N2O/c1-7(19)10-3-2-9(13)4-11(10)18-6-8(5-17-18)12(14,15)16/h2-7,19H,1H3
InChIKeyQMMCHDXTBNCKCO-UHFFFAOYSA-N
XLogP3.71
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.12
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol?
The IUPAC name of 1-[4-bromo-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol (CID 82970815) is 1-[4-bromo-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol.
What is the SMILES notation for 1-[4-bromo-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol?
The canonical SMILES for 1-[4-bromo-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol is CC(O)c1ccc(Br)cc1-n1cc(C(F)(F)F)cn1.
What is the InChIKey of 1-[4-bromo-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol?
The InChIKey is QMMCHDXTBNCKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N2O/c1-7(19)10-3-2-9(13)4-11(10)18-6-8(5-17-18)12(14,15)16/h2-7,19H,1H3.
What are the key properties of 1-[4-bromo-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol?
1-[4-bromo-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol has a molecular weight of 335.12 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol is sourced from PubChem (CID 82970815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).