1,1-difluoro-1-iodo-5-(2-iodoethyl)-5-(trifluoromethyl)nonane

C12H19F5I2 — CID 126547472

IUPAC1,1-difluoro-1-iodo-5-(2-iodoethyl)-5-(trifluoromethyl)nonane
SMILESCCCCC(CCI)(CCCC(F)(F)I)C(F)(F)F
InChIInChI=1S/C12H19F5I2/c1-2-3-5-10(8-9-18,12(15,16)17)6-4-7-11(13,14)19/h2-9H2,1H3
InChIKeyZKYVJYHAYWMORD-UHFFFAOYSA-N
MW512.08 g/mol
LogP6.75
Rot. Bonds9

About 1,1-difluoro-1-iodo-5-(2-iodoethyl)-5-(trifluoromethyl)nonane

1,1-difluoro-1-iodo-5-(2-iodoethyl)-5-(trifluoromethyl)nonane (PubChem CID 126547472) has the molecular formula C12H19F5I2 and a molecular weight of 512.08 g/mol. Its IUPAC name is 1,1-difluoro-1-iodo-5-(2-iodoethyl)-5-(trifluoromethyl)nonane.

Molecular Properties

Compound Name1,1-difluoro-1-iodo-5-(2-iodoethyl)-5-(trifluoromethyl)nonane
PubChem CID126547472
Molecular FormulaC12H19F5I2
Molecular Weight512.08 g/mol
Exact Mass511.95
IUPAC Name1,1-difluoro-1-iodo-5-(2-iodoethyl)-5-(trifluoromethyl)nonane
SMILESCCCCC(CCI)(CCCC(F)(F)I)C(F)(F)F
InChIInChI=1S/C12H19F5I2/c1-2-3-5-10(8-9-18,12(15,16)17)6-4-7-11(13,14)19/h2-9H2,1H3
InChIKeyZKYVJYHAYWMORD-UHFFFAOYSA-N
XLogP6.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.08
LogP ≤ 56.75
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'}

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Related Compounds

1,1-difluoro-1-iodo-2-methylpropane;1,1-difluoro-1-iodopentane
CID 175436112
4,4-bis(trifluoromethyl)octane
CID 162621098
5,5-difluorononane
CID 21410163
1,1,1,2,2-pentafluoro-8-iodooctane;1,1,1,2,2-pentafluorononane
CID 90829003
ethane;1,1,1,2,2-pentafluorohexane
CID 167481670
iron(3+);1,1,1-trifluoropentane
CID 161198772
1-iodopentane;trifluoromethanesulfonic acid
CID 174771311
1-ethoxy-1,1-difluoropentane
CID 21052612
3-methyl-3-(trifluoromethyl)heptane
CID 142541633
4-(trifluoromethyl)octan-4-ol
CID 89097510
1,1,1,2,2,3,3,4,4-nonafluorooctane
CID 22002951
ethane;2-fluoro-2-methylhexane
CID 142890341

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-1-iodo-5-(2-iodoethyl)-5-(trifluoromethyl)nonane?
The IUPAC name of 1,1-difluoro-1-iodo-5-(2-iodoethyl)-5-(trifluoromethyl)nonane (CID 126547472) is 1,1-difluoro-1-iodo-5-(2-iodoethyl)-5-(trifluoromethyl)nonane.
What is the SMILES notation for 1,1-difluoro-1-iodo-5-(2-iodoethyl)-5-(trifluoromethyl)nonane?
The canonical SMILES for 1,1-difluoro-1-iodo-5-(2-iodoethyl)-5-(trifluoromethyl)nonane is CCCCC(CCI)(CCCC(F)(F)I)C(F)(F)F.
What is the InChIKey of 1,1-difluoro-1-iodo-5-(2-iodoethyl)-5-(trifluoromethyl)nonane?
The InChIKey is ZKYVJYHAYWMORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F5I2/c1-2-3-5-10(8-9-18,12(15,16)17)6-4-7-11(13,14)19/h2-9H2,1H3.
What are the key properties of 1,1-difluoro-1-iodo-5-(2-iodoethyl)-5-(trifluoromethyl)nonane?
1,1-difluoro-1-iodo-5-(2-iodoethyl)-5-(trifluoromethyl)nonane has a molecular weight of 512.08 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-1-iodo-5-(2-iodoethyl)-5-(trifluoromethyl)nonane is sourced from PubChem (CID 126547472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).