cis-(2R,4R)-4-butoxy-2-ethyl-1,1-difluorocyclohexane

C12H22F2O — CID 71047170

IUPACcis-(2R,4R)-4-butoxy-2-ethyl-1,1-difluorocyclohexane
SMILESCCCCO[C@@H]1CCC(F)(F)[C@H](CC)C1
InChIInChI=1S/C12H22F2O/c1-3-5-8-15-11-6-7-12(13,14)10(4-2)9-11/h10-11H,3-9H2,1-2H3/t10-,11-/m1/s1
InChIKeyPIZHVHMAVHSJFR-GHMZBOCLSA-N
MW220.30 g/mol
LogP4.02
Rot. Bonds5

About cis-(2R,4R)-4-butoxy-2-ethyl-1,1-difluorocyclohexane

cis-(2R,4R)-4-butoxy-2-ethyl-1,1-difluorocyclohexane (PubChem CID 71047170) has the molecular formula C12H22F2O and a molecular weight of 220.30 g/mol. Its IUPAC name is cis-(2R,4R)-4-butoxy-2-ethyl-1,1-difluorocyclohexane.

Molecular Properties

Compound Namecis-(2R,4R)-4-butoxy-2-ethyl-1,1-difluorocyclohexane
PubChem CID71047170
Molecular FormulaC12H22F2O
Molecular Weight220.30 g/mol
Exact Mass220.16
IUPAC Namecis-(2R,4R)-4-butoxy-2-ethyl-1,1-difluorocyclohexane
SMILESCCCCO[C@@H]1CCC(F)(F)[C@H](CC)C1
InChIInChI=1S/C12H22F2O/c1-3-5-8-15-11-6-7-12(13,14)10(4-2)9-11/h10-11H,3-9H2,1-2H3/t10-,11-/m1/s1
InChIKeyPIZHVHMAVHSJFR-GHMZBOCLSA-N
XLogP4.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(2R,4R)-4-butoxy-2-ethyl-1,1-difluorocyclohexane?
The IUPAC name of cis-(2R,4R)-4-butoxy-2-ethyl-1,1-difluorocyclohexane (CID 71047170) is cis-(2R,4R)-4-butoxy-2-ethyl-1,1-difluorocyclohexane.
What is the SMILES notation for cis-(2R,4R)-4-butoxy-2-ethyl-1,1-difluorocyclohexane?
The canonical SMILES for cis-(2R,4R)-4-butoxy-2-ethyl-1,1-difluorocyclohexane is CCCCO[C@@H]1CCC(F)(F)[C@H](CC)C1.
What is the InChIKey of cis-(2R,4R)-4-butoxy-2-ethyl-1,1-difluorocyclohexane?
The InChIKey is PIZHVHMAVHSJFR-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H22F2O/c1-3-5-8-15-11-6-7-12(13,14)10(4-2)9-11/h10-11H,3-9H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of cis-(2R,4R)-4-butoxy-2-ethyl-1,1-difluorocyclohexane?
cis-(2R,4R)-4-butoxy-2-ethyl-1,1-difluorocyclohexane has a molecular weight of 220.30 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,4R)-4-butoxy-2-ethyl-1,1-difluorocyclohexane is sourced from PubChem (CID 71047170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).