3-bromo-1-(2,3,4,5,6-pentafluorophenyl)but-3-en-1-ol

C10H6BrF5O — CID 10403505

IUPAC3-bromo-1-(2,3,4,5,6-pentafluorophenyl)but-3-en-1-ol
SMILESC=C(Br)CC(O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H6BrF5O/c1-3(11)2-4(17)5-6(12)8(14)10(16)9(15)7(5)13/h4,17H,1-2H2
InChIKeyWFWJLQFYNMQLCC-UHFFFAOYSA-N
MW317.05 g/mol
LogP3.71
Rot. Bonds3

About 3-bromo-1-(2,3,4,5,6-pentafluorophenyl)but-3-en-1-ol

3-bromo-1-(2,3,4,5,6-pentafluorophenyl)but-3-en-1-ol (PubChem CID 10403505) has the molecular formula C10H6BrF5O and a molecular weight of 317.05 g/mol. Its IUPAC name is 3-bromo-1-(2,3,4,5,6-pentafluorophenyl)but-3-en-1-ol.

Molecular Properties

Compound Name3-bromo-1-(2,3,4,5,6-pentafluorophenyl)but-3-en-1-ol
PubChem CID10403505
Molecular FormulaC10H6BrF5O
Molecular Weight317.05 g/mol
Exact Mass315.95
IUPAC Name3-bromo-1-(2,3,4,5,6-pentafluorophenyl)but-3-en-1-ol
SMILESC=C(Br)CC(O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H6BrF5O/c1-3(11)2-4(17)5-6(12)8(14)10(16)9(15)7(5)13/h4,17H,1-2H2
InChIKeyWFWJLQFYNMQLCC-UHFFFAOYSA-N
XLogP3.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.05
LogP ≤ 53.71
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 3-bromo-1-(2,3,4,5,6-pentafluorophenyl)but-3-en-1-ol?
The IUPAC name of 3-bromo-1-(2,3,4,5,6-pentafluorophenyl)but-3-en-1-ol (CID 10403505) is 3-bromo-1-(2,3,4,5,6-pentafluorophenyl)but-3-en-1-ol.
What is the SMILES notation for 3-bromo-1-(2,3,4,5,6-pentafluorophenyl)but-3-en-1-ol?
The canonical SMILES for 3-bromo-1-(2,3,4,5,6-pentafluorophenyl)but-3-en-1-ol is C=C(Br)CC(O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-bromo-1-(2,3,4,5,6-pentafluorophenyl)but-3-en-1-ol?
The InChIKey is WFWJLQFYNMQLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF5O/c1-3(11)2-4(17)5-6(12)8(14)10(16)9(15)7(5)13/h4,17H,1-2H2.
What are the key properties of 3-bromo-1-(2,3,4,5,6-pentafluorophenyl)but-3-en-1-ol?
3-bromo-1-(2,3,4,5,6-pentafluorophenyl)but-3-en-1-ol has a molecular weight of 317.05 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,3,4,5,6-pentafluorophenyl)but-3-en-1-ol is sourced from PubChem (CID 10403505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).