(1R,2R,3S,4S)-2-iodo-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)bicyclo[2.2.1]heptane

C11H10F9I — CID 162401848

IUPAC(1R,2R,3S,4S)-2-iodo-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)bicyclo[2.2.1]heptane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@H]1[C@H]2CC[C@H](C2)[C@H]1I
InChIInChI=1S/C11H10F9I/c12-8(13,6-4-1-2-5(3-4)7(6)21)9(14,15)10(16,17)11(18,19)20/h4-7H,1-3H2/t4-,5+,6+,7+/m0/s1
InChIKeyZKCYNOFDTVBXGZ-BDVNFPICSA-N
MW440.09 g/mol
LogP5.30
Rot. Bonds3

About (1R,2R,3S,4S)-2-iodo-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)bicyclo[2.2.1]heptane

(1R,2R,3S,4S)-2-iodo-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)bicyclo[2.2.1]heptane (PubChem CID 162401848) has the molecular formula C11H10F9I and a molecular weight of 440.09 g/mol. Its IUPAC name is (1R,2R,3S,4S)-2-iodo-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2R,3S,4S)-2-iodo-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)bicyclo[2.2.1]heptane
PubChem CID162401848
Molecular FormulaC11H10F9I
Molecular Weight440.09 g/mol
Exact Mass439.97
IUPAC Name(1R,2R,3S,4S)-2-iodo-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)bicyclo[2.2.1]heptane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@H]1[C@H]2CC[C@H](C2)[C@H]1I
InChIInChI=1S/C11H10F9I/c12-8(13,6-4-1-2-5(3-4)7(6)21)9(14,15)10(16,17)11(18,19)20/h4-7H,1-3H2/t4-,5+,6+,7+/m0/s1
InChIKeyZKCYNOFDTVBXGZ-BDVNFPICSA-N
XLogP5.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.09
LogP ≤ 55.30
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

2-(Iodomethyl)bicyclo(2.2.1)heptane
CID 53485214
2-(Trifluoromethyl)bicyclo[2.2.1]heptane
CID 21927729
2-(1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexyl)bicyclo[2.2.1]heptane
CID 89413784
2,2-Difluoro-5-methylbicyclo[2.2.1]heptane
CID 45090371
2,2-Difluoro-6-methylbicyclo[2.2.1]heptane
CID 45090372
2-Iodo-3-(trifluoromethyl)bicyclo[2.2.1]heptane
CID 131857871
(1R,3S,4S)-2,2-difluoro-3-methylbicyclo[2.2.1]heptane
CID 21633583
(1R,4S,5R)-2,2-difluoro-5-methylbicyclo[2.2.1]heptane
CID 21633587
(1S,4S,6S)-2,2-difluoro-6-methylbicyclo[2.2.1]heptane
CID 21633589
(1S,4S,6R)-2,2-difluoro-6-methylbicyclo[2.2.1]heptane
CID 21633590
2-(3,3-Difluoropropyl)bicyclo[2.2.1]heptane
CID 72784750
2-(3,3,3-Trifluoropropyl)bicyclo[2.2.1]heptane
CID 12176694

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-2-iodo-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)bicyclo[2.2.1]heptane?
The IUPAC name of (1R,2R,3S,4S)-2-iodo-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)bicyclo[2.2.1]heptane (CID 162401848) is (1R,2R,3S,4S)-2-iodo-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)bicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2R,3S,4S)-2-iodo-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)bicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2R,3S,4S)-2-iodo-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)bicyclo[2.2.1]heptane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@H]1[C@H]2CC[C@H](C2)[C@H]1I.
What is the InChIKey of (1R,2R,3S,4S)-2-iodo-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)bicyclo[2.2.1]heptane?
The InChIKey is ZKCYNOFDTVBXGZ-BDVNFPICSA-N. The full InChI is InChI=1S/C11H10F9I/c12-8(13,6-4-1-2-5(3-4)7(6)21)9(14,15)10(16,17)11(18,19)20/h4-7H,1-3H2/t4-,5+,6+,7+/m0/s1.
What are the key properties of (1R,2R,3S,4S)-2-iodo-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)bicyclo[2.2.1]heptane?
(1R,2R,3S,4S)-2-iodo-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)bicyclo[2.2.1]heptane has a molecular weight of 440.09 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S)-2-iodo-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 162401848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).