cis-(1R,2S)-1-[difluoro(iodo)methyl]-2-[(E)-pent-2-en-2-yl]cyclohexane

C12H19F2I — CID 138530018

IUPACcis-(1R,2S)-1-[difluoro(iodo)methyl]-2-[(E)-pent-2-en-2-yl]cyclohexane
SMILESCC/C=C(\C)[C@H]1CCCC[C@H]1C(F)(F)I
InChIInChI=1S/C12H19F2I/c1-3-6-9(2)10-7-4-5-8-11(10)12(13,14)15/h6,10-11H,3-5,7-8H2,1-2H3/b9-6+/t10-,11-/m1/s1
InChIKeyUJBNJWJHNZGHOS-WHTZOINASA-N
MW328.18 g/mol
LogP5.18
Rot. Bonds3

About cis-(1R,2S)-1-[difluoro(iodo)methyl]-2-[(E)-pent-2-en-2-yl]cyclohexane

cis-(1R,2S)-1-[difluoro(iodo)methyl]-2-[(E)-pent-2-en-2-yl]cyclohexane (PubChem CID 138530018) has the molecular formula C12H19F2I and a molecular weight of 328.18 g/mol. Its IUPAC name is cis-(1R,2S)-1-[difluoro(iodo)methyl]-2-[(E)-pent-2-en-2-yl]cyclohexane.

Molecular Properties

Compound Namecis-(1R,2S)-1-[difluoro(iodo)methyl]-2-[(E)-pent-2-en-2-yl]cyclohexane
PubChem CID138530018
Molecular FormulaC12H19F2I
Molecular Weight328.18 g/mol
Exact Mass328.05
IUPAC Namecis-(1R,2S)-1-[difluoro(iodo)methyl]-2-[(E)-pent-2-en-2-yl]cyclohexane
SMILESCC/C=C(\C)[C@H]1CCCC[C@H]1C(F)(F)I
InChIInChI=1S/C12H19F2I/c1-3-6-9(2)10-7-4-5-8-11(10)12(13,14)15/h6,10-11H,3-5,7-8H2,1-2H3/b9-6+/t10-,11-/m1/s1
InChIKeyUJBNJWJHNZGHOS-WHTZOINASA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.18
LogP ≤ 55.18
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-1-[difluoro(iodo)methyl]-2-[(E)-pent-2-en-2-yl]cyclohexane?
The IUPAC name of cis-(1R,2S)-1-[difluoro(iodo)methyl]-2-[(E)-pent-2-en-2-yl]cyclohexane (CID 138530018) is cis-(1R,2S)-1-[difluoro(iodo)methyl]-2-[(E)-pent-2-en-2-yl]cyclohexane.
What is the SMILES notation for cis-(1R,2S)-1-[difluoro(iodo)methyl]-2-[(E)-pent-2-en-2-yl]cyclohexane?
The canonical SMILES for cis-(1R,2S)-1-[difluoro(iodo)methyl]-2-[(E)-pent-2-en-2-yl]cyclohexane is CC/C=C(\C)[C@H]1CCCC[C@H]1C(F)(F)I.
What is the InChIKey of cis-(1R,2S)-1-[difluoro(iodo)methyl]-2-[(E)-pent-2-en-2-yl]cyclohexane?
The InChIKey is UJBNJWJHNZGHOS-WHTZOINASA-N. The full InChI is InChI=1S/C12H19F2I/c1-3-6-9(2)10-7-4-5-8-11(10)12(13,14)15/h6,10-11H,3-5,7-8H2,1-2H3/b9-6+/t10-,11-/m1/s1.
What are the key properties of cis-(1R,2S)-1-[difluoro(iodo)methyl]-2-[(E)-pent-2-en-2-yl]cyclohexane?
cis-(1R,2S)-1-[difluoro(iodo)methyl]-2-[(E)-pent-2-en-2-yl]cyclohexane has a molecular weight of 328.18 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-1-[difluoro(iodo)methyl]-2-[(E)-pent-2-en-2-yl]cyclohexane is sourced from PubChem (CID 138530018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).