2-(6-bromo-2-fluoro-3-methoxyphenyl)-1,1,1-trifluoropropan-2-ol

C10H9BrF4O2 — CID 171366026

IUPAC2-(6-bromo-2-fluoro-3-methoxyphenyl)-1,1,1-trifluoropropan-2-ol
SMILESCOc1ccc(Br)c(C(C)(O)C(F)(F)F)c1F
InChIInChI=1S/C10H9BrF4O2/c1-9(16,10(13,14)15)7-5(11)3-4-6(17-2)8(7)12/h3-4,16H,1-2H3
InChIKeyKKCZIKMGUQEPGC-UHFFFAOYSA-N
MW317.08 g/mol
LogP3.37
Rot. Bonds2

About 2-(6-bromo-2-fluoro-3-methoxyphenyl)-1,1,1-trifluoropropan-2-ol

2-(6-bromo-2-fluoro-3-methoxyphenyl)-1,1,1-trifluoropropan-2-ol (PubChem CID 171366026) has the molecular formula C10H9BrF4O2 and a molecular weight of 317.08 g/mol. Its IUPAC name is 2-(6-bromo-2-fluoro-3-methoxyphenyl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-(6-bromo-2-fluoro-3-methoxyphenyl)-1,1,1-trifluoropropan-2-ol
PubChem CID171366026
Molecular FormulaC10H9BrF4O2
Molecular Weight317.08 g/mol
Exact Mass315.97
IUPAC Name2-(6-bromo-2-fluoro-3-methoxyphenyl)-1,1,1-trifluoropropan-2-ol
SMILESCOc1ccc(Br)c(C(C)(O)C(F)(F)F)c1F
InChIInChI=1S/C10H9BrF4O2/c1-9(16,10(13,14)15)7-5(11)3-4-6(17-2)8(7)12/h3-4,16H,1-2H3
InChIKeyKKCZIKMGUQEPGC-UHFFFAOYSA-N
XLogP3.37
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.08
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2-fluoro-3-methoxyphenyl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-(6-bromo-2-fluoro-3-methoxyphenyl)-1,1,1-trifluoropropan-2-ol (CID 171366026) is 2-(6-bromo-2-fluoro-3-methoxyphenyl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-(6-bromo-2-fluoro-3-methoxyphenyl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-(6-bromo-2-fluoro-3-methoxyphenyl)-1,1,1-trifluoropropan-2-ol is COc1ccc(Br)c(C(C)(O)C(F)(F)F)c1F.
What is the InChIKey of 2-(6-bromo-2-fluoro-3-methoxyphenyl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is KKCZIKMGUQEPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF4O2/c1-9(16,10(13,14)15)7-5(11)3-4-6(17-2)8(7)12/h3-4,16H,1-2H3.
What are the key properties of 2-(6-bromo-2-fluoro-3-methoxyphenyl)-1,1,1-trifluoropropan-2-ol?
2-(6-bromo-2-fluoro-3-methoxyphenyl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 317.08 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2-fluoro-3-methoxyphenyl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 171366026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).