2-[4-(bromomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C10H7BrF6O — CID 23527396

IUPAC2-[4-(bromomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(c1ccc(CBr)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H7BrF6O/c11-5-6-1-3-7(4-2-6)8(18,9(12,13)14)10(15,16)17/h1-4,18H,5H2
InChIKeyLVLBRKWIJOFEHS-UHFFFAOYSA-N
MW337.06 g/mol
LogP3.89
Rot. Bonds2

About 2-[4-(bromomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-(bromomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 23527396) has the molecular formula C10H7BrF6O and a molecular weight of 337.06 g/mol. Its IUPAC name is 2-[4-(bromomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-(bromomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID23527396
Molecular FormulaC10H7BrF6O
Molecular Weight337.06 g/mol
Exact Mass335.96
IUPAC Name2-[4-(bromomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(c1ccc(CBr)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H7BrF6O/c11-5-6-1-3-7(4-2-6)8(18,9(12,13)14)10(15,16)17/h1-4,18H,5H2
InChIKeyLVLBRKWIJOFEHS-UHFFFAOYSA-N
XLogP3.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.06
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-(bromomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 23527396) is 2-[4-(bromomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-(bromomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-(bromomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is OC(c1ccc(CBr)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[4-(bromomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is LVLBRKWIJOFEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF6O/c11-5-6-1-3-7(4-2-6)8(18,9(12,13)14)10(15,16)17/h1-4,18H,5H2.
What are the key properties of 2-[4-(bromomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-(bromomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 337.06 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 23527396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).