2-fluoro-5-iodo-5-propylcyclohexa-1,3-dien-1-ol

C9H12FIO — CID 68634619

IUPAC2-fluoro-5-iodo-5-propylcyclohexa-1,3-dien-1-ol
SMILESCCCC1(I)C=CC(F)=C(O)C1
InChIInChI=1S/C9H12FIO/c1-2-4-9(11)5-3-7(10)8(12)6-9/h3,5,12H,2,4,6H2,1H3
InChIKeyZXYIXDZNSZIDRH-UHFFFAOYSA-N
MW282.10 g/mol
LogP3.66
Rot. Bonds2

About 2-fluoro-5-iodo-5-propylcyclohexa-1,3-dien-1-ol

2-fluoro-5-iodo-5-propylcyclohexa-1,3-dien-1-ol (PubChem CID 68634619) has the molecular formula C9H12FIO and a molecular weight of 282.10 g/mol. Its IUPAC name is 2-fluoro-5-iodo-5-propylcyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name2-fluoro-5-iodo-5-propylcyclohexa-1,3-dien-1-ol
PubChem CID68634619
Molecular FormulaC9H12FIO
Molecular Weight282.10 g/mol
Exact Mass281.99
IUPAC Name2-fluoro-5-iodo-5-propylcyclohexa-1,3-dien-1-ol
SMILESCCCC1(I)C=CC(F)=C(O)C1
InChIInChI=1S/C9H12FIO/c1-2-4-9(11)5-3-7(10)8(12)6-9/h3,5,12H,2,4,6H2,1H3
InChIKeyZXYIXDZNSZIDRH-UHFFFAOYSA-N
XLogP3.66
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.10
LogP ≤ 53.66
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-fluoro-5-iodo-5-propylcyclohexa-1,3-dien-1-ol?
The IUPAC name of 2-fluoro-5-iodo-5-propylcyclohexa-1,3-dien-1-ol (CID 68634619) is 2-fluoro-5-iodo-5-propylcyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 2-fluoro-5-iodo-5-propylcyclohexa-1,3-dien-1-ol?
The canonical SMILES for 2-fluoro-5-iodo-5-propylcyclohexa-1,3-dien-1-ol is CCCC1(I)C=CC(F)=C(O)C1.
What is the InChIKey of 2-fluoro-5-iodo-5-propylcyclohexa-1,3-dien-1-ol?
The InChIKey is ZXYIXDZNSZIDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FIO/c1-2-4-9(11)5-3-7(10)8(12)6-9/h3,5,12H,2,4,6H2,1H3.
What are the key properties of 2-fluoro-5-iodo-5-propylcyclohexa-1,3-dien-1-ol?
2-fluoro-5-iodo-5-propylcyclohexa-1,3-dien-1-ol has a molecular weight of 282.10 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-iodo-5-propylcyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 68634619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).