1-[difluoro(nonan-4-yloxy)methyl]-4-ethylcyclohexane

C18H34F2O — CID 122536279

IUPAC1-[difluoro(nonan-4-yloxy)methyl]-4-ethylcyclohexane
SMILESCCCCCC(CCC)OC(F)(F)C1CCC(CC)CC1
InChIInChI=1S/C18H34F2O/c1-4-7-8-10-17(9-5-2)21-18(19,20)16-13-11-15(6-3)12-14-16/h15-17H,4-14H2,1-3H3
InChIKeyXJEUMMPSALRDHZ-UHFFFAOYSA-N
MW304.47 g/mol
LogP6.56
Rot. Bonds10

About 1-[difluoro(nonan-4-yloxy)methyl]-4-ethylcyclohexane

1-[difluoro(nonan-4-yloxy)methyl]-4-ethylcyclohexane (PubChem CID 122536279) has the molecular formula C18H34F2O and a molecular weight of 304.47 g/mol. Its IUPAC name is 1-[difluoro(nonan-4-yloxy)methyl]-4-ethylcyclohexane.

Molecular Properties

Compound Name1-[difluoro(nonan-4-yloxy)methyl]-4-ethylcyclohexane
PubChem CID122536279
Molecular FormulaC18H34F2O
Molecular Weight304.47 g/mol
Exact Mass304.26
IUPAC Name1-[difluoro(nonan-4-yloxy)methyl]-4-ethylcyclohexane
SMILESCCCCCC(CCC)OC(F)(F)C1CCC(CC)CC1
InChIInChI=1S/C18H34F2O/c1-4-7-8-10-17(9-5-2)21-18(19,20)16-13-11-15(6-3)12-14-16/h15-17H,4-14H2,1-3H3
InChIKeyXJEUMMPSALRDHZ-UHFFFAOYSA-N
XLogP6.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 56.56
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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Related Compounds

1-[Ethoxy(difluoro)methyl]-4-methylcyclohexane
CID 11805558
1-Ethoxy-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane
CID 57298880
1-Ethoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane
CID 118971049
Difluorothromboxane
CID 129674200
1-(1,1,2,2,2-Pentafluoroethoxy)-4-(4-propylcyclohexyl)cyclohexane
CID 11198653
(1alpha,1'beta)-4beta-Pentyl-4'alpha-(trifluoromethoxy)-1,1'-bicyclohexane
CID 15002009
1-Methyl-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane
CID 15002010
1-Propyl-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane
CID 15002012
1-Propyl-4-[4-(1,2,2,2-tetrafluoroethoxy)cyclohexyl]cyclohexane
CID 15218814
1-Ethoxy-4-[4-(2-fluoroethyl)cyclohexyl]cyclohexane
CID 18344108
1-Nonoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
CID 19026510
1-Propoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
CID 19026514

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro(nonan-4-yloxy)methyl]-4-ethylcyclohexane?
The IUPAC name of 1-[difluoro(nonan-4-yloxy)methyl]-4-ethylcyclohexane (CID 122536279) is 1-[difluoro(nonan-4-yloxy)methyl]-4-ethylcyclohexane.
What is the SMILES notation for 1-[difluoro(nonan-4-yloxy)methyl]-4-ethylcyclohexane?
The canonical SMILES for 1-[difluoro(nonan-4-yloxy)methyl]-4-ethylcyclohexane is CCCCCC(CCC)OC(F)(F)C1CCC(CC)CC1.
What is the InChIKey of 1-[difluoro(nonan-4-yloxy)methyl]-4-ethylcyclohexane?
The InChIKey is XJEUMMPSALRDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34F2O/c1-4-7-8-10-17(9-5-2)21-18(19,20)16-13-11-15(6-3)12-14-16/h15-17H,4-14H2,1-3H3.
What are the key properties of 1-[difluoro(nonan-4-yloxy)methyl]-4-ethylcyclohexane?
1-[difluoro(nonan-4-yloxy)methyl]-4-ethylcyclohexane has a molecular weight of 304.47 g/mol, XLogP of 6.56, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro(nonan-4-yloxy)methyl]-4-ethylcyclohexane is sourced from PubChem (CID 122536279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).