6-(3,5-difluoro-4-iodophenyl)hex-5-yn-1-ol

C12H11F2IO — CID 46849149

IUPAC6-(3,5-difluoro-4-iodophenyl)hex-5-yn-1-ol
SMILESOCCCCC#Cc1cc(F)c(I)c(F)c1
InChIInChI=1S/C12H11F2IO/c13-10-7-9(8-11(14)12(10)15)5-3-1-2-4-6-16/h7-8,16H,1-2,4,6H2
InChIKeyFJVPAKPWBIHGEE-UHFFFAOYSA-N
MW336.12 g/mol
LogP3.08
Rot. Bonds3

About 6-(3,5-difluoro-4-iodophenyl)hex-5-yn-1-ol

6-(3,5-difluoro-4-iodophenyl)hex-5-yn-1-ol (PubChem CID 46849149) has the molecular formula C12H11F2IO and a molecular weight of 336.12 g/mol. Its IUPAC name is 6-(3,5-difluoro-4-iodophenyl)hex-5-yn-1-ol.

Molecular Properties

Compound Name6-(3,5-difluoro-4-iodophenyl)hex-5-yn-1-ol
PubChem CID46849149
Molecular FormulaC12H11F2IO
Molecular Weight336.12 g/mol
Exact Mass335.98
IUPAC Name6-(3,5-difluoro-4-iodophenyl)hex-5-yn-1-ol
SMILESOCCCCC#Cc1cc(F)c(I)c(F)c1
InChIInChI=1S/C12H11F2IO/c13-10-7-9(8-11(14)12(10)15)5-3-1-2-4-6-16/h7-8,16H,1-2,4,6H2
InChIKeyFJVPAKPWBIHGEE-UHFFFAOYSA-N
XLogP3.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.12
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-difluoro-4-iodophenyl)hex-5-yn-1-ol?
The IUPAC name of 6-(3,5-difluoro-4-iodophenyl)hex-5-yn-1-ol (CID 46849149) is 6-(3,5-difluoro-4-iodophenyl)hex-5-yn-1-ol.
What is the SMILES notation for 6-(3,5-difluoro-4-iodophenyl)hex-5-yn-1-ol?
The canonical SMILES for 6-(3,5-difluoro-4-iodophenyl)hex-5-yn-1-ol is OCCCCC#Cc1cc(F)c(I)c(F)c1.
What is the InChIKey of 6-(3,5-difluoro-4-iodophenyl)hex-5-yn-1-ol?
The InChIKey is FJVPAKPWBIHGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2IO/c13-10-7-9(8-11(14)12(10)15)5-3-1-2-4-6-16/h7-8,16H,1-2,4,6H2.
What are the key properties of 6-(3,5-difluoro-4-iodophenyl)hex-5-yn-1-ol?
6-(3,5-difluoro-4-iodophenyl)hex-5-yn-1-ol has a molecular weight of 336.12 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-difluoro-4-iodophenyl)hex-5-yn-1-ol is sourced from PubChem (CID 46849149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).