2,3-difluoro-4-(4-iodocyclohexen-1-yl)-1-methylcyclohexa-2,4-dien-1-ol

C13H15F2IO — CID 156807925

IUPAC2,3-difluoro-4-(4-iodocyclohexen-1-yl)-1-methylcyclohexa-2,4-dien-1-ol
SMILESCC1(O)CC=C(C2=CCC(I)CC2)C(F)=C1F
InChIInChI=1S/C13H15F2IO/c1-13(17)7-6-10(11(14)12(13)15)8-2-4-9(16)5-3-8/h2,6,9,17H,3-5,7H2,1H3
InChIKeyIQGJIURSDSYLDJ-UHFFFAOYSA-N
MW352.16 g/mol
LogP4.13
Rot. Bonds1

About 2,3-difluoro-4-(4-iodocyclohexen-1-yl)-1-methylcyclohexa-2,4-dien-1-ol

2,3-difluoro-4-(4-iodocyclohexen-1-yl)-1-methylcyclohexa-2,4-dien-1-ol (PubChem CID 156807925) has the molecular formula C13H15F2IO and a molecular weight of 352.16 g/mol. Its IUPAC name is 2,3-difluoro-4-(4-iodocyclohexen-1-yl)-1-methylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name2,3-difluoro-4-(4-iodocyclohexen-1-yl)-1-methylcyclohexa-2,4-dien-1-ol
PubChem CID156807925
Molecular FormulaC13H15F2IO
Molecular Weight352.16 g/mol
Exact Mass352.01
IUPAC Name2,3-difluoro-4-(4-iodocyclohexen-1-yl)-1-methylcyclohexa-2,4-dien-1-ol
SMILESCC1(O)CC=C(C2=CCC(I)CC2)C(F)=C1F
InChIInChI=1S/C13H15F2IO/c1-13(17)7-6-10(11(14)12(13)15)8-2-4-9(16)5-3-8/h2,6,9,17H,3-5,7H2,1H3
InChIKeyIQGJIURSDSYLDJ-UHFFFAOYSA-N
XLogP4.13
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.16
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(4-iodocyclohexen-1-yl)-1-methylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 2,3-difluoro-4-(4-iodocyclohexen-1-yl)-1-methylcyclohexa-2,4-dien-1-ol (CID 156807925) is 2,3-difluoro-4-(4-iodocyclohexen-1-yl)-1-methylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 2,3-difluoro-4-(4-iodocyclohexen-1-yl)-1-methylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 2,3-difluoro-4-(4-iodocyclohexen-1-yl)-1-methylcyclohexa-2,4-dien-1-ol is CC1(O)CC=C(C2=CCC(I)CC2)C(F)=C1F.
What is the InChIKey of 2,3-difluoro-4-(4-iodocyclohexen-1-yl)-1-methylcyclohexa-2,4-dien-1-ol?
The InChIKey is IQGJIURSDSYLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2IO/c1-13(17)7-6-10(11(14)12(13)15)8-2-4-9(16)5-3-8/h2,6,9,17H,3-5,7H2,1H3.
What are the key properties of 2,3-difluoro-4-(4-iodocyclohexen-1-yl)-1-methylcyclohexa-2,4-dien-1-ol?
2,3-difluoro-4-(4-iodocyclohexen-1-yl)-1-methylcyclohexa-2,4-dien-1-ol has a molecular weight of 352.16 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(4-iodocyclohexen-1-yl)-1-methylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 156807925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).