trans-(1S,2R)-1-(1,1,2,2,3,3,3-heptafluoropropyl)-2-iodocyclohexane

C9H10F7I — CID 45074728

IUPACtrans-(1S,2R)-1-(1,1,2,2,3,3,3-heptafluoropropyl)-2-iodocyclohexane
SMILESFC(F)(F)C(F)(F)C(F)(F)[C@@H]1CCCC[C@H]1I
InChIInChI=1S/C9H10F7I/c10-7(11,8(12,13)9(14,15)16)5-3-1-2-4-6(5)17/h5-6H,1-4H2/t5-,6-/m1/s1
InChIKeyOPDPCHBOZHWKOZ-PHDIDXHHSA-N
MW378.07 g/mol
LogP4.81
Rot. Bonds2

About trans-(1S,2R)-1-(1,1,2,2,3,3,3-heptafluoropropyl)-2-iodocyclohexane

trans-(1S,2R)-1-(1,1,2,2,3,3,3-heptafluoropropyl)-2-iodocyclohexane (PubChem CID 45074728) has the molecular formula C9H10F7I and a molecular weight of 378.07 g/mol. Its IUPAC name is trans-(1S,2R)-1-(1,1,2,2,3,3,3-heptafluoropropyl)-2-iodocyclohexane.

Molecular Properties

Compound Nametrans-(1S,2R)-1-(1,1,2,2,3,3,3-heptafluoropropyl)-2-iodocyclohexane
PubChem CID45074728
Molecular FormulaC9H10F7I
Molecular Weight378.07 g/mol
Exact Mass377.97
IUPAC Nametrans-(1S,2R)-1-(1,1,2,2,3,3,3-heptafluoropropyl)-2-iodocyclohexane
SMILESFC(F)(F)C(F)(F)C(F)(F)[C@@H]1CCCC[C@H]1I
InChIInChI=1S/C9H10F7I/c10-7(11,8(12,13)9(14,15)16)5-3-1-2-4-6(5)17/h5-6H,1-4H2/t5-,6-/m1/s1
InChIKeyOPDPCHBOZHWKOZ-PHDIDXHHSA-N
XLogP4.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.07
LogP ≤ 54.81
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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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-(1,1,2,2,3,3,3-heptafluoropropyl)-2-iodocyclohexane?
The IUPAC name of trans-(1S,2R)-1-(1,1,2,2,3,3,3-heptafluoropropyl)-2-iodocyclohexane (CID 45074728) is trans-(1S,2R)-1-(1,1,2,2,3,3,3-heptafluoropropyl)-2-iodocyclohexane.
What is the SMILES notation for trans-(1S,2R)-1-(1,1,2,2,3,3,3-heptafluoropropyl)-2-iodocyclohexane?
The canonical SMILES for trans-(1S,2R)-1-(1,1,2,2,3,3,3-heptafluoropropyl)-2-iodocyclohexane is FC(F)(F)C(F)(F)C(F)(F)[C@@H]1CCCC[C@H]1I.
What is the InChIKey of trans-(1S,2R)-1-(1,1,2,2,3,3,3-heptafluoropropyl)-2-iodocyclohexane?
The InChIKey is OPDPCHBOZHWKOZ-PHDIDXHHSA-N. The full InChI is InChI=1S/C9H10F7I/c10-7(11,8(12,13)9(14,15)16)5-3-1-2-4-6(5)17/h5-6H,1-4H2/t5-,6-/m1/s1.
What are the key properties of trans-(1S,2R)-1-(1,1,2,2,3,3,3-heptafluoropropyl)-2-iodocyclohexane?
trans-(1S,2R)-1-(1,1,2,2,3,3,3-heptafluoropropyl)-2-iodocyclohexane has a molecular weight of 378.07 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-1-(1,1,2,2,3,3,3-heptafluoropropyl)-2-iodocyclohexane is sourced from PubChem (CID 45074728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).