1-(5-bromo-2,4-difluorophenyl)hex-5-en-3-ol

C12H13BrF2O — CID 89286870

IUPAC1-(5-bromo-2,4-difluorophenyl)hex-5-en-3-ol
SMILESC=CCC(O)CCc1cc(Br)c(F)cc1F
InChIInChI=1S/C12H13BrF2O/c1-2-3-9(16)5-4-8-6-10(13)12(15)7-11(8)14/h2,6-7,9,16H,1,3-5H2
InChIKeyNIZJGAJSKUANNK-UHFFFAOYSA-N
MW291.14 g/mol
LogP3.60
Rot. Bonds5

About 1-(5-bromo-2,4-difluorophenyl)hex-5-en-3-ol

1-(5-bromo-2,4-difluorophenyl)hex-5-en-3-ol (PubChem CID 89286870) has the molecular formula C12H13BrF2O and a molecular weight of 291.14 g/mol. Its IUPAC name is 1-(5-bromo-2,4-difluorophenyl)hex-5-en-3-ol.

Molecular Properties

Compound Name1-(5-bromo-2,4-difluorophenyl)hex-5-en-3-ol
PubChem CID89286870
Molecular FormulaC12H13BrF2O
Molecular Weight291.14 g/mol
Exact Mass290.01
IUPAC Name1-(5-bromo-2,4-difluorophenyl)hex-5-en-3-ol
SMILESC=CCC(O)CCc1cc(Br)c(F)cc1F
InChIInChI=1S/C12H13BrF2O/c1-2-3-9(16)5-4-8-6-10(13)12(15)7-11(8)14/h2,6-7,9,16H,1,3-5H2
InChIKeyNIZJGAJSKUANNK-UHFFFAOYSA-N
XLogP3.60
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,4-difluorophenyl)hex-5-en-3-ol?
The IUPAC name of 1-(5-bromo-2,4-difluorophenyl)hex-5-en-3-ol (CID 89286870) is 1-(5-bromo-2,4-difluorophenyl)hex-5-en-3-ol.
What is the SMILES notation for 1-(5-bromo-2,4-difluorophenyl)hex-5-en-3-ol?
The canonical SMILES for 1-(5-bromo-2,4-difluorophenyl)hex-5-en-3-ol is C=CCC(O)CCc1cc(Br)c(F)cc1F.
What is the InChIKey of 1-(5-bromo-2,4-difluorophenyl)hex-5-en-3-ol?
The InChIKey is NIZJGAJSKUANNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2O/c1-2-3-9(16)5-4-8-6-10(13)12(15)7-11(8)14/h2,6-7,9,16H,1,3-5H2.
What are the key properties of 1-(5-bromo-2,4-difluorophenyl)hex-5-en-3-ol?
1-(5-bromo-2,4-difluorophenyl)hex-5-en-3-ol has a molecular weight of 291.14 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,4-difluorophenyl)hex-5-en-3-ol is sourced from PubChem (CID 89286870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).