2,3-difluoro-1-methyl-4-pent-2-enoxycyclohexane

C12H20F2O — CID 71099919

IUPAC2,3-difluoro-1-methyl-4-pent-2-enoxycyclohexane
SMILESCCC=CCOC1CCC(C)C(F)C1F
InChIInChI=1S/C12H20F2O/c1-3-4-5-8-15-10-7-6-9(2)11(13)12(10)14/h4-5,9-12H,3,6-8H2,1-2H3
InChIKeyRFNOONSHPKIVKY-UHFFFAOYSA-N
MW218.29 g/mol
LogP3.44
Rot. Bonds4

About 2,3-difluoro-1-methyl-4-pent-2-enoxycyclohexane

2,3-difluoro-1-methyl-4-pent-2-enoxycyclohexane (PubChem CID 71099919) has the molecular formula C12H20F2O and a molecular weight of 218.29 g/mol. Its IUPAC name is 2,3-difluoro-1-methyl-4-pent-2-enoxycyclohexane.

Molecular Properties

Compound Name2,3-difluoro-1-methyl-4-pent-2-enoxycyclohexane
PubChem CID71099919
Molecular FormulaC12H20F2O
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name2,3-difluoro-1-methyl-4-pent-2-enoxycyclohexane
SMILESCCC=CCOC1CCC(C)C(F)C1F
InChIInChI=1S/C12H20F2O/c1-3-4-5-8-15-10-7-6-9(2)11(13)12(10)14/h4-5,9-12H,3,6-8H2,1-2H3
InChIKeyRFNOONSHPKIVKY-UHFFFAOYSA-N
XLogP3.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-methyl-4-pent-2-enoxycyclohexane?
The IUPAC name of 2,3-difluoro-1-methyl-4-pent-2-enoxycyclohexane (CID 71099919) is 2,3-difluoro-1-methyl-4-pent-2-enoxycyclohexane.
What is the SMILES notation for 2,3-difluoro-1-methyl-4-pent-2-enoxycyclohexane?
The canonical SMILES for 2,3-difluoro-1-methyl-4-pent-2-enoxycyclohexane is CCC=CCOC1CCC(C)C(F)C1F.
What is the InChIKey of 2,3-difluoro-1-methyl-4-pent-2-enoxycyclohexane?
The InChIKey is RFNOONSHPKIVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2O/c1-3-4-5-8-15-10-7-6-9(2)11(13)12(10)14/h4-5,9-12H,3,6-8H2,1-2H3.
What are the key properties of 2,3-difluoro-1-methyl-4-pent-2-enoxycyclohexane?
2,3-difluoro-1-methyl-4-pent-2-enoxycyclohexane has a molecular weight of 218.29 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-methyl-4-pent-2-enoxycyclohexane is sourced from PubChem (CID 71099919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).