1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-6-methylheptane

C8H8F9I — CID 153324351

IUPAC1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-6-methylheptane
SMILESCC(C)(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H8F9I/c1-4(2,18)3-5(9,10)6(11,12)7(13,14)8(15,16)17/h3H2,1-2H3
InChIKeyXUVRXXXOPQOKQY-UHFFFAOYSA-N
MW402.04 g/mol
LogP5.06
Rot. Bonds4

About 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-6-methylheptane

1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-6-methylheptane (PubChem CID 153324351) has the molecular formula C8H8F9I and a molecular weight of 402.04 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-6-methylheptane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-6-methylheptane
PubChem CID153324351
Molecular FormulaC8H8F9I
Molecular Weight402.04 g/mol
Exact Mass401.95
IUPAC Name1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-6-methylheptane
SMILESCC(C)(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H8F9I/c1-4(2,18)3-5(9,10)6(11,12)7(13,14)8(15,16)17/h3H2,1-2H3
InChIKeyXUVRXXXOPQOKQY-UHFFFAOYSA-N
XLogP5.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.04
LogP ≤ 55.06
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'}

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Related Compounds

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-iodo-10-methylundecane
CID 151423454
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
7-ethyl-1,1,1,2,2,3,3,4,4,5,5-undecafluoro-7-iododecane
CID 153324304
ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodo-2-methylheptanoate
CID 153324107
1,1,1,2,2,3,3-heptafluoro-5-iodo-5-methyloctane
CID 153324244
1,1,3,3,4,4,5,5,6,6,6-undecafluorohexane-1-thiol
CID 87800891
2,4-diiodo-2,4-dimethylpentane
CID 89203111
4-iodo-4-methyl-2-(trifluoromethyl)pentane-1,2-diol
CID 143906741
6-ethyl-1,1,1,2,2,3,3,4,4-nonafluoro-6-iodoundecane
CID 153324032
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,29,29,30,30,31,31-trihexacontafluorotritriacontane
CID 175957898
(3,3,4,4,5,5,6,6,6-nonafluoro-1-iodo-1-phenylhexyl)benzene
CID 151788080
10-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-iodoheptadecane
CID 150952693

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-6-methylheptane?
The IUPAC name of 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-6-methylheptane (CID 153324351) is 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-6-methylheptane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-6-methylheptane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-6-methylheptane is CC(C)(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-iodo-6-methylheptane?
The InChIKey is XUVRXXXOPQOKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F9I/c1-4(2,18)3-5(9,10)6(11,12)7(13,14)8(15,16)17/h3H2,1-2H3.
What are the key properties of 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-6-methylheptane?
1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-6-methylheptane has a molecular weight of 402.04 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-6-methylheptane is sourced from PubChem (CID 153324351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).