1,1,1,2,2,3,3-heptafluoro-5-iodo-5-methyloctane

C9H12F7I — CID 153324244

IUPAC1,1,1,2,2,3,3-heptafluoro-5-iodo-5-methyloctane
SMILESCCCC(C)(I)CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F7I/c1-3-4-6(2,17)5-7(10,11)8(12,13)9(14,15)16/h3-5H2,1-2H3
InChIKeySINVRZIJDIPKJM-UHFFFAOYSA-N
MW380.09 g/mol
LogP5.20
Rot. Bonds5

About 1,1,1,2,2,3,3-heptafluoro-5-iodo-5-methyloctane

1,1,1,2,2,3,3-heptafluoro-5-iodo-5-methyloctane (PubChem CID 153324244) has the molecular formula C9H12F7I and a molecular weight of 380.09 g/mol. Its IUPAC name is 1,1,1,2,2,3,3-heptafluoro-5-iodo-5-methyloctane.

Molecular Properties

Compound Name1,1,1,2,2,3,3-heptafluoro-5-iodo-5-methyloctane
PubChem CID153324244
Molecular FormulaC9H12F7I
Molecular Weight380.09 g/mol
Exact Mass379.99
IUPAC Name1,1,1,2,2,3,3-heptafluoro-5-iodo-5-methyloctane
SMILESCCCC(C)(I)CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F7I/c1-3-4-6(2,17)5-7(10,11)8(12,13)9(14,15)16/h3-5H2,1-2H3
InChIKeySINVRZIJDIPKJM-UHFFFAOYSA-N
XLogP5.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.09
LogP ≤ 55.20
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1,1,1,2,2,3,3-heptafluoro-5-iodo-5-methyloctane 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

7-ethyl-1,1,1,2,2,3,3,4,4,5,5-undecafluoro-7-iododecane
CID 153324304
6-ethyl-1,1,1,2,2,3,3,4,4-nonafluoro-6-iodoundecane
CID 153324032
1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-6-methylheptane
CID 153324351
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-iodo-10-methylundecane
CID 151423454
10-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-iodoheptadecane
CID 150952693
1,1,1,2,2,3,3,5,5,6,6-undecafluorooctane
CID 59211709
1,1,1,2,2,3,3-heptafluoro-4-methylheptan-4-ol
CID 150244186
1,1,1,2,2,3,3-heptafluoroicosane
CID 98452405
1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)pentane
CID 19105659
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-tricosafluoro-13,13-dimethyltetradecane
CID 167303631
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylhexadecan-8-ol
CID 162348371
5-ethyl-1,1,1,2,2,3-hexafluoro-5-iodo-3-(trifluoromethyl)dodecane
CID 153324207

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3-heptafluoro-5-iodo-5-methyloctane?
The IUPAC name of 1,1,1,2,2,3,3-heptafluoro-5-iodo-5-methyloctane (CID 153324244) is 1,1,1,2,2,3,3-heptafluoro-5-iodo-5-methyloctane.
What is the SMILES notation for 1,1,1,2,2,3,3-heptafluoro-5-iodo-5-methyloctane?
The canonical SMILES for 1,1,1,2,2,3,3-heptafluoro-5-iodo-5-methyloctane is CCCC(C)(I)CC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3-heptafluoro-5-iodo-5-methyloctane?
The InChIKey is SINVRZIJDIPKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F7I/c1-3-4-6(2,17)5-7(10,11)8(12,13)9(14,15)16/h3-5H2,1-2H3.
What are the key properties of 1,1,1,2,2,3,3-heptafluoro-5-iodo-5-methyloctane?
1,1,1,2,2,3,3-heptafluoro-5-iodo-5-methyloctane has a molecular weight of 380.09 g/mol, XLogP of 5.20, 5 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-heptafluoro-5-iodo-5-methyloctane is sourced from PubChem (CID 153324244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).