(4-bromophenyl)-(2,3,4,5,6-pentafluorophenyl)methanol

C13H6BrF5O — CID 3478698

IUPAC(4-bromophenyl)-(2,3,4,5,6-pentafluorophenyl)methanol
SMILESOC(c1ccc(Br)cc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H6BrF5O/c14-6-3-1-5(2-4-6)13(20)7-8(15)10(17)12(19)11(18)9(7)16/h1-4,13,20H
InChIKeyQUKGWWXILDUOKH-UHFFFAOYSA-N
MW353.08 g/mol
LogP4.23
Rot. Bonds2

About (4-bromophenyl)-(2,3,4,5,6-pentafluorophenyl)methanol

(4-bromophenyl)-(2,3,4,5,6-pentafluorophenyl)methanol (PubChem CID 3478698) has the molecular formula C13H6BrF5O and a molecular weight of 353.08 g/mol. Its IUPAC name is (4-bromophenyl)-(2,3,4,5,6-pentafluorophenyl)methanol.

Molecular Properties

Compound Name(4-bromophenyl)-(2,3,4,5,6-pentafluorophenyl)methanol
PubChem CID3478698
Molecular FormulaC13H6BrF5O
Molecular Weight353.08 g/mol
Exact Mass351.95
IUPAC Name(4-bromophenyl)-(2,3,4,5,6-pentafluorophenyl)methanol
SMILESOC(c1ccc(Br)cc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H6BrF5O/c14-6-3-1-5(2-4-6)13(20)7-8(15)10(17)12(19)11(18)9(7)16/h1-4,13,20H
InChIKeyQUKGWWXILDUOKH-UHFFFAOYSA-N
XLogP4.23
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.08
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-(2,3,4,5,6-pentafluorophenyl)methanol?
The IUPAC name of (4-bromophenyl)-(2,3,4,5,6-pentafluorophenyl)methanol (CID 3478698) is (4-bromophenyl)-(2,3,4,5,6-pentafluorophenyl)methanol.
What is the SMILES notation for (4-bromophenyl)-(2,3,4,5,6-pentafluorophenyl)methanol?
The canonical SMILES for (4-bromophenyl)-(2,3,4,5,6-pentafluorophenyl)methanol is OC(c1ccc(Br)cc1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (4-bromophenyl)-(2,3,4,5,6-pentafluorophenyl)methanol?
The InChIKey is QUKGWWXILDUOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrF5O/c14-6-3-1-5(2-4-6)13(20)7-8(15)10(17)12(19)11(18)9(7)16/h1-4,13,20H.
What are the key properties of (4-bromophenyl)-(2,3,4,5,6-pentafluorophenyl)methanol?
(4-bromophenyl)-(2,3,4,5,6-pentafluorophenyl)methanol has a molecular weight of 353.08 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-(2,3,4,5,6-pentafluorophenyl)methanol is sourced from PubChem (CID 3478698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).