1,1,1,2,2,3,3,4,4-nonafluoro-6-iodododec-5-ene

C12H14F9I — CID 86153409

IUPAC1,1,1,2,2,3,3,4,4-nonafluoro-6-iodododec-5-ene
SMILESCCCCCCC(I)=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H14F9I/c1-2-3-4-5-6-8(22)7-9(13,14)10(15,16)11(17,18)12(19,20)21/h7H,2-6H2,1H3
InChIKeyHLLNKYADPLDRRE-UHFFFAOYSA-N
MW456.13 g/mol
LogP6.74
Rot. Bonds8

About 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodododec-5-ene

1,1,1,2,2,3,3,4,4-nonafluoro-6-iodododec-5-ene (PubChem CID 86153409) has the molecular formula C12H14F9I and a molecular weight of 456.13 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodododec-5-ene.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4-nonafluoro-6-iodododec-5-ene
PubChem CID86153409
Molecular FormulaC12H14F9I
Molecular Weight456.13 g/mol
Exact Mass456.00
IUPAC Name1,1,1,2,2,3,3,4,4-nonafluoro-6-iodododec-5-ene
SMILESCCCCCCC(I)=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H14F9I/c1-2-3-4-5-6-8(22)7-9(13,14)10(15,16)11(17,18)12(19,20)21/h7H,2-6H2,1H3
InChIKeyHLLNKYADPLDRRE-UHFFFAOYSA-N
XLogP6.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.13
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodododec-5-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodododec-5-ene?
The IUPAC name of 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodododec-5-ene (CID 86153409) is 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodododec-5-ene.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodododec-5-ene?
The canonical SMILES for 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodododec-5-ene is CCCCCCC(I)=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodododec-5-ene?
The InChIKey is HLLNKYADPLDRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F9I/c1-2-3-4-5-6-8(22)7-9(13,14)10(15,16)11(17,18)12(19,20)21/h7H,2-6H2,1H3.
What are the key properties of 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodododec-5-ene?
1,1,1,2,2,3,3,4,4-nonafluoro-6-iodododec-5-ene has a molecular weight of 456.13 g/mol, XLogP of 6.74, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodododec-5-ene is sourced from PubChem (CID 86153409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).