cis-(1R,2R)-1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane

C10H10F9I — CID 71351822

IUPACcis-(1R,2R)-1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@H]1CCCC[C@H]1I
InChIInChI=1S/C10H10F9I/c11-7(12,5-3-1-2-4-6(5)20)8(13,14)9(15,16)10(17,18)19/h5-6H,1-4H2/t5-,6+/m0/s1
InChIKeyXIKJMWSSMDZHBC-NTSWFWBYSA-N
MW428.08 g/mol
LogP5.45
Rot. Bonds3

About cis-(1R,2R)-1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane

cis-(1R,2R)-1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane (PubChem CID 71351822) has the molecular formula C10H10F9I and a molecular weight of 428.08 g/mol. Its IUPAC name is cis-(1R,2R)-1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane.

Molecular Properties

Compound Namecis-(1R,2R)-1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane
PubChem CID71351822
Molecular FormulaC10H10F9I
Molecular Weight428.08 g/mol
Exact Mass427.97
IUPAC Namecis-(1R,2R)-1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@H]1CCCC[C@H]1I
InChIInChI=1S/C10H10F9I/c11-7(12,5-3-1-2-4-6(5)20)8(13,14)9(15,16)10(17,18)19/h5-6H,1-4H2/t5-,6+/m0/s1
InChIKeyXIKJMWSSMDZHBC-NTSWFWBYSA-N
XLogP5.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.08
LogP ≤ 55.45
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

(3,3,4,4,5,5,6,6,6-Nonafluoro-1-iodohexyl)cyclohexane
CID 20029276
1-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-iodocyclohexane
CID 2774923
1-(Heptafluoropropyl)-2-iodocyclohexane
CID 2774939
Cis-1-iodo-2-(heptafluoropropyl)cyclohexane
CID 2774940
trans-1-Iodo-2-(heptafluoropropyl)cyclohexane
CID 45074728
Cyclohexane, (1,1,2,3,3,3-hexafluoropropyl)-
CID 10823560
(1,1,2-Trifluoro-ethyl)-cyclohexane
CID 12634318
1,1-Difluoro-4-(iodomethyl)cyclohexane
CID 67236985
1-Iodo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane
CID 11071480
2,2-Difluoroethylcyclohexane
CID 23184759
1-Iodo-4-(trifluoromethyl)cyclohexane
CID 67978959
5-Ethyl-6-iodo-1,1,1,2,2,3,3,4,4-nonafluorooctane
CID 132501147

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane?
The IUPAC name of cis-(1R,2R)-1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane (CID 71351822) is cis-(1R,2R)-1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane.
What is the SMILES notation for cis-(1R,2R)-1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane?
The canonical SMILES for cis-(1R,2R)-1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@H]1CCCC[C@H]1I.
What is the InChIKey of cis-(1R,2R)-1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane?
The InChIKey is XIKJMWSSMDZHBC-NTSWFWBYSA-N. The full InChI is InChI=1S/C10H10F9I/c11-7(12,5-3-1-2-4-6(5)20)8(13,14)9(15,16)10(17,18)19/h5-6H,1-4H2/t5-,6+/m0/s1.
What are the key properties of cis-(1R,2R)-1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane?
cis-(1R,2R)-1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane has a molecular weight of 428.08 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane is sourced from PubChem (CID 71351822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).