1,1,1,2,7,7,7-heptafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane

C9H6F13I — CID 58915592

IUPAC1,1,1,2,7,7,7-heptafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane
SMILESFC(F)(F)C(I)CC(CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H6F13I/c10-5(8(17,18)19,9(20,21)22)2-3(6(11,12)13)1-4(23)7(14,15)16/h3-4H,1-2H2
InChIKeyKXJJEMYFZPHHRL-UHFFFAOYSA-N
MW488.03 g/mol
LogP6.14
Rot. Bonds4

About 1,1,1,2,7,7,7-heptafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane

1,1,1,2,7,7,7-heptafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane (PubChem CID 58915592) has the molecular formula C9H6F13I and a molecular weight of 488.03 g/mol. Its IUPAC name is 1,1,1,2,7,7,7-heptafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane.

Molecular Properties

Compound Name1,1,1,2,7,7,7-heptafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane
PubChem CID58915592
Molecular FormulaC9H6F13I
Molecular Weight488.03 g/mol
Exact Mass487.93
IUPAC Name1,1,1,2,7,7,7-heptafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane
SMILESFC(F)(F)C(I)CC(CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H6F13I/c10-5(8(17,18)19,9(20,21)22)2-3(6(11,12)13)1-4(23)7(14,15)16/h3-4H,1-2H2
InChIKeyKXJJEMYFZPHHRL-UHFFFAOYSA-N
XLogP6.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.03
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,1,1,2,7,7,7-heptafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane with MolForge

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

Launch Full Analysis

Related Compounds

1,1,1,2,3,3,4,4,5,5,6,6-Dodecafluoro-8-iodo-2-(trifluoromethyl)octane
CID 2776236
(3,3,4,4,5,5,6,6,6-Nonafluoro-1-iodohexyl)cyclohexane
CID 20029276
2-(Perfluoro-7-methyloctyl)ethyl iodide
CID 2776209
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Icosafluoro-12-iodo-2-(trifluoromethyl)dodecane
CID 2776214
1,1,1,2,3,3,5,5,7,7,7-Undecafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane
CID 138396386
1-Iodo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane
CID 11071480
5-Ethyl-6-iodo-1,1,1,2,2,3,3,4,4-nonafluorooctane
CID 132501147
1-Iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclooctane
CID 146167954
1-Iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cycloheptane
CID 150705275
1,1,1,2,2-Pentafluoro-3-(iodomethyl)heptane
CID 135061023
5-Iodo-1,1,1,2,2,3-hexafluoro-3-(trifluoromethyl)nonane
CID 2775062
1,10-Diiodo-3-(trifluoromethyl)-3,4,4,5,5,6,6,7,7,8,8-undecafluorodecane
CID 10349398

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,7,7,7-heptafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane?
The IUPAC name of 1,1,1,2,7,7,7-heptafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane (CID 58915592) is 1,1,1,2,7,7,7-heptafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane.
What is the SMILES notation for 1,1,1,2,7,7,7-heptafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane?
The canonical SMILES for 1,1,1,2,7,7,7-heptafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane is FC(F)(F)C(I)CC(CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,7,7,7-heptafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane?
The InChIKey is KXJJEMYFZPHHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F13I/c10-5(8(17,18)19,9(20,21)22)2-3(6(11,12)13)1-4(23)7(14,15)16/h3-4H,1-2H2.
What are the key properties of 1,1,1,2,7,7,7-heptafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane?
1,1,1,2,7,7,7-heptafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane has a molecular weight of 488.03 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,7,7,7-heptafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane is sourced from PubChem (CID 58915592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).