1,1,1-trifluoro-5-(2-iodoethyl)-2-(trifluoromethyl)octane

C11H17F6I — CID 154402207

IUPAC1,1,1-trifluoro-5-(2-iodoethyl)-2-(trifluoromethyl)octane
SMILESCCCC(CCI)CCC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H17F6I/c1-2-3-8(6-7-18)4-5-9(10(12,13)14)11(15,16)17/h8-9H,2-7H2,1H3
InChIKeyXUPXAYZDRTZPGH-UHFFFAOYSA-N
MW390.15 g/mol
LogP5.75
Rot. Bonds7

About 1,1,1-trifluoro-5-(2-iodoethyl)-2-(trifluoromethyl)octane

1,1,1-trifluoro-5-(2-iodoethyl)-2-(trifluoromethyl)octane (PubChem CID 154402207) has the molecular formula C11H17F6I and a molecular weight of 390.15 g/mol. Its IUPAC name is 1,1,1-trifluoro-5-(2-iodoethyl)-2-(trifluoromethyl)octane.

Molecular Properties

Compound Name1,1,1-trifluoro-5-(2-iodoethyl)-2-(trifluoromethyl)octane
PubChem CID154402207
Molecular FormulaC11H17F6I
Molecular Weight390.15 g/mol
Exact Mass390.03
IUPAC Name1,1,1-trifluoro-5-(2-iodoethyl)-2-(trifluoromethyl)octane
SMILESCCCC(CCI)CCC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H17F6I/c1-2-3-8(6-7-18)4-5-9(10(12,13)14)11(15,16)17/h8-9H,2-7H2,1H3
InChIKeyXUPXAYZDRTZPGH-UHFFFAOYSA-N
XLogP5.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.15
LogP ≤ 55.75
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

1,1,1-trifluoro-2-(trifluoromethyl)octane
CID 87708107
1,1,1-trifluoro-2-(trifluoromethyl)undecane
CID 150236240
(2R)-1,1,1-trifluoropentan-2-ol
CID 13299815
2,8-dimethyl-5-propylnonane
CID 57014492
7-bromo-1-iodo-4-propyl-3-(trifluoromethyl)heptane
CID 143925915
1,1,1-trifluoro-6-methyl-4-propylheptane
CID 162503503
1,1-difluoro-4-propyloctane
CID 142584368
ethane;3-propylhexan-1-ol
CID 142096808
1,1,1,2,6-pentafluoro-2,6-dimethyl-4-propylheptane
CID 87159283
(2R)-1,1,1-trifluoropentan-2-amine
CID 56604220
1-iodohexan-3-amine
CID 126638870
4,9-diethyl-6-(2-ethylpentyl)dodecane
CID 59445443

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-5-(2-iodoethyl)-2-(trifluoromethyl)octane?
The IUPAC name of 1,1,1-trifluoro-5-(2-iodoethyl)-2-(trifluoromethyl)octane (CID 154402207) is 1,1,1-trifluoro-5-(2-iodoethyl)-2-(trifluoromethyl)octane.
What is the SMILES notation for 1,1,1-trifluoro-5-(2-iodoethyl)-2-(trifluoromethyl)octane?
The canonical SMILES for 1,1,1-trifluoro-5-(2-iodoethyl)-2-(trifluoromethyl)octane is CCCC(CCI)CCC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-5-(2-iodoethyl)-2-(trifluoromethyl)octane?
The InChIKey is XUPXAYZDRTZPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F6I/c1-2-3-8(6-7-18)4-5-9(10(12,13)14)11(15,16)17/h8-9H,2-7H2,1H3.
What are the key properties of 1,1,1-trifluoro-5-(2-iodoethyl)-2-(trifluoromethyl)octane?
1,1,1-trifluoro-5-(2-iodoethyl)-2-(trifluoromethyl)octane has a molecular weight of 390.15 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-5-(2-iodoethyl)-2-(trifluoromethyl)octane is sourced from PubChem (CID 154402207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).