1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)octane

C9H12F7IO — CID 2782599

IUPAC1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)octane
SMILESCCCCC(I)CC(F)(OC(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F7IO/c1-2-3-4-6(17)5-7(10,8(11,12)13)18-9(14,15)16/h6H,2-5H2,1H3
InChIKeyQQQSHSLFOZIZQR-UHFFFAOYSA-N
MW396.08 g/mol
LogP5.13
Rot. Bonds6

About 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)octane

1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)octane (PubChem CID 2782599) has the molecular formula C9H12F7IO and a molecular weight of 396.08 g/mol. Its IUPAC name is 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)octane.

Molecular Properties

Compound Name1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)octane
PubChem CID2782599
Molecular FormulaC9H12F7IO
Molecular Weight396.08 g/mol
Exact Mass395.98
IUPAC Name1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)octane
SMILESCCCCC(I)CC(F)(OC(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F7IO/c1-2-3-4-6(17)5-7(10,8(11,12)13)18-9(14,15)16/h6H,2-5H2,1H3
InChIKeyQQQSHSLFOZIZQR-UHFFFAOYSA-N
XLogP5.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.08
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)octane 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

(2S,4S)-4,5,5,5-tetrafluoro-2-iodo-4-(trifluoromethoxy)pentan-1-ol
CID 7021687
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-12-iodohexadecane
CID 138396291
(2S,4S)-1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)pentane
CID 26985944
1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)decane
CID 14417679
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-9-iodopentadecane
CID 13299952
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-iodooctacosane
CID 138396315
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-12-iodotriacontane
CID 138396319
(4S)-4-iodooctane
CID 97300695
(2R)-1,2-diiodohexane
CID 118680674
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-tetratriacontafluoro-10,15-diiodotetracosane
CID 138396333
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,33,33,34,34,35,35,36,36,37,37,38,38,39,39,40,40,41,41,42,42,42-dotetracontafluoro-12,31-diiododotetracontane
CID 165366348
1,1,1,2-tetrafluoro-4-iodo-3-methyl-2-(trifluoromethyl)octane
CID 150517923

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)octane?
The IUPAC name of 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)octane (CID 2782599) is 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)octane.
What is the SMILES notation for 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)octane?
The canonical SMILES for 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)octane is CCCCC(I)CC(F)(OC(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)octane?
The InChIKey is QQQSHSLFOZIZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F7IO/c1-2-3-4-6(17)5-7(10,8(11,12)13)18-9(14,15)16/h6H,2-5H2,1H3.
What are the key properties of 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)octane?
1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)octane has a molecular weight of 396.08 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)octane is sourced from PubChem (CID 2782599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).