3-bromo-5-methyl-4-(trifluoromethyl)phenol

C8H6BrF3O — CID 131628338

IUPAC3-bromo-5-methyl-4-(trifluoromethyl)phenol
SMILESCc1cc(O)cc(Br)c1C(F)(F)F
InChIInChI=1S/C8H6BrF3O/c1-4-2-5(13)3-6(9)7(4)8(10,11)12/h2-3,13H,1H3
InChIKeySXCANBLOWZSJHM-UHFFFAOYSA-N
MW255.03 g/mol
LogP3.48
Rot. Bonds

About 3-bromo-5-methyl-4-(trifluoromethyl)phenol

3-bromo-5-methyl-4-(trifluoromethyl)phenol (PubChem CID 131628338) has the molecular formula C8H6BrF3O and a molecular weight of 255.03 g/mol. Its IUPAC name is 3-bromo-5-methyl-4-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-bromo-5-methyl-4-(trifluoromethyl)phenol
PubChem CID131628338
Molecular FormulaC8H6BrF3O
Molecular Weight255.03 g/mol
Exact Mass253.96
IUPAC Name3-bromo-5-methyl-4-(trifluoromethyl)phenol
SMILESCc1cc(O)cc(Br)c1C(F)(F)F
InChIInChI=1S/C8H6BrF3O/c1-4-2-5(13)3-6(9)7(4)8(10,11)12/h2-3,13H,1H3
InChIKeySXCANBLOWZSJHM-UHFFFAOYSA-N
XLogP3.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.03
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methyl-4-(trifluoromethyl)phenol?
The IUPAC name of 3-bromo-5-methyl-4-(trifluoromethyl)phenol (CID 131628338) is 3-bromo-5-methyl-4-(trifluoromethyl)phenol.
What is the SMILES notation for 3-bromo-5-methyl-4-(trifluoromethyl)phenol?
The canonical SMILES for 3-bromo-5-methyl-4-(trifluoromethyl)phenol is Cc1cc(O)cc(Br)c1C(F)(F)F.
What is the InChIKey of 3-bromo-5-methyl-4-(trifluoromethyl)phenol?
The InChIKey is SXCANBLOWZSJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3O/c1-4-2-5(13)3-6(9)7(4)8(10,11)12/h2-3,13H,1H3.
What are the key properties of 3-bromo-5-methyl-4-(trifluoromethyl)phenol?
3-bromo-5-methyl-4-(trifluoromethyl)phenol has a molecular weight of 255.03 g/mol, XLogP of 3.48, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-4-(trifluoromethyl)phenol is sourced from PubChem (CID 131628338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).