1-butoxy-4-[difluoro(methoxy)methyl]cyclohexane

C12H22F2O2 — CID 91301703

IUPAC1-butoxy-4-[difluoro(methoxy)methyl]cyclohexane
SMILESCCCCOC1CCC(C(F)(F)OC)CC1
InChIInChI=1S/C12H22F2O2/c1-3-4-9-16-11-7-5-10(6-8-11)12(13,14)15-2/h10-11H,3-9H2,1-2H3
InChIKeyNJXMDVUBFDPJCB-UHFFFAOYSA-N
MW236.30 g/mol
LogP3.60
Rot. Bonds6

About 1-butoxy-4-[difluoro(methoxy)methyl]cyclohexane

1-butoxy-4-[difluoro(methoxy)methyl]cyclohexane (PubChem CID 91301703) has the molecular formula C12H22F2O2 and a molecular weight of 236.30 g/mol. Its IUPAC name is 1-butoxy-4-[difluoro(methoxy)methyl]cyclohexane.

Molecular Properties

Compound Name1-butoxy-4-[difluoro(methoxy)methyl]cyclohexane
PubChem CID91301703
Molecular FormulaC12H22F2O2
Molecular Weight236.30 g/mol
Exact Mass236.16
IUPAC Name1-butoxy-4-[difluoro(methoxy)methyl]cyclohexane
SMILESCCCCOC1CCC(C(F)(F)OC)CC1
InChIInChI=1S/C12H22F2O2/c1-3-4-9-16-11-7-5-10(6-8-11)12(13,14)15-2/h10-11H,3-9H2,1-2H3
InChIKeyNJXMDVUBFDPJCB-UHFFFAOYSA-N
XLogP3.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-butoxy-4-[difluoro(methoxy)methyl]cyclohexane?
The IUPAC name of 1-butoxy-4-[difluoro(methoxy)methyl]cyclohexane (CID 91301703) is 1-butoxy-4-[difluoro(methoxy)methyl]cyclohexane.
What is the SMILES notation for 1-butoxy-4-[difluoro(methoxy)methyl]cyclohexane?
The canonical SMILES for 1-butoxy-4-[difluoro(methoxy)methyl]cyclohexane is CCCCOC1CCC(C(F)(F)OC)CC1.
What is the InChIKey of 1-butoxy-4-[difluoro(methoxy)methyl]cyclohexane?
The InChIKey is NJXMDVUBFDPJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2O2/c1-3-4-9-16-11-7-5-10(6-8-11)12(13,14)15-2/h10-11H,3-9H2,1-2H3.
What are the key properties of 1-butoxy-4-[difluoro(methoxy)methyl]cyclohexane?
1-butoxy-4-[difluoro(methoxy)methyl]cyclohexane has a molecular weight of 236.30 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[difluoro(methoxy)methyl]cyclohexane is sourced from PubChem (CID 91301703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).