1-butoxy-4-[difluoro-(4-methylcyclohexyl)methoxy]-2-methylcyclohexane

C19H34F2O2 — CID 137428561

IUPAC1-butoxy-4-[difluoro-(4-methylcyclohexyl)methoxy]-2-methylcyclohexane
SMILESCCCCOC1CCC(OC(F)(F)C2CCC(C)CC2)CC1C
InChIInChI=1S/C19H34F2O2/c1-4-5-12-22-18-11-10-17(13-15(18)3)23-19(20,21)16-8-6-14(2)7-9-16/h14-18H,4-13H2,1-3H3
InChIKeyDESHUBPEVMKJLT-UHFFFAOYSA-N
MW332.48 g/mol
LogP5.80
Rot. Bonds7

About 1-butoxy-4-[difluoro-(4-methylcyclohexyl)methoxy]-2-methylcyclohexane

1-butoxy-4-[difluoro-(4-methylcyclohexyl)methoxy]-2-methylcyclohexane (PubChem CID 137428561) has the molecular formula C19H34F2O2 and a molecular weight of 332.48 g/mol. Its IUPAC name is 1-butoxy-4-[difluoro-(4-methylcyclohexyl)methoxy]-2-methylcyclohexane.

Molecular Properties

Compound Name1-butoxy-4-[difluoro-(4-methylcyclohexyl)methoxy]-2-methylcyclohexane
PubChem CID137428561
Molecular FormulaC19H34F2O2
Molecular Weight332.48 g/mol
Exact Mass332.25
IUPAC Name1-butoxy-4-[difluoro-(4-methylcyclohexyl)methoxy]-2-methylcyclohexane
SMILESCCCCOC1CCC(OC(F)(F)C2CCC(C)CC2)CC1C
InChIInChI=1S/C19H34F2O2/c1-4-5-12-22-18-11-10-17(13-15(18)3)23-19(20,21)16-8-6-14(2)7-9-16/h14-18H,4-13H2,1-3H3
InChIKeyDESHUBPEVMKJLT-UHFFFAOYSA-N
XLogP5.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.80
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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Related Compounds

1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane
CID 59938742
1-[cyclohexyloxy(difluoro)methyl]-4-methylcyclohexane
CID 142035391
5-[difluoro-(4-methylcyclohexyl)methoxy]-1,2,3-trifluorocyclohexane;methane;dihydrate
CID 161347958
1-butoxy-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
CID 71106589
1-(2,2-difluoroethenyl)-4-[difluoro-(4-methylcyclohexyl)oxymethyl]cyclohexane
CID 138493513
1-butoxy-2,3-difluoro-4-[(4-methylcyclohexyl)methoxy]cyclohexane
CID 130256718
1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3,4-trimethylcyclohexane
CID 144642715
4-[difluoro-(4-methylcyclohexyl)methoxy]-2,6-difluorocyclohexane-1-carbonitrile;dihydrate
CID 158324972
1-butoxy-2-methyl-4-(4-propylcyclohexyl)cyclohexane;1-methoxy-2-methyl-4-(4-propylcyclohexyl)cyclohexane;2-methyl-1-propoxy-4-(4-propylcyclohexyl)cyclohexane
CID 70445956
1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methylcyclohexane;1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;1,2,3-trifluoro-4-methylcyclohexane;tetrahydrate
CID 162089536
1-butoxy-2,3-difluoro-4-(2-fluoro-4-pentoxycyclohexyl)cyclohexane
CID 118181708
1,2-dibutoxycyclohexane
CID 24962665

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[difluoro-(4-methylcyclohexyl)methoxy]-2-methylcyclohexane?
The IUPAC name of 1-butoxy-4-[difluoro-(4-methylcyclohexyl)methoxy]-2-methylcyclohexane (CID 137428561) is 1-butoxy-4-[difluoro-(4-methylcyclohexyl)methoxy]-2-methylcyclohexane.
What is the SMILES notation for 1-butoxy-4-[difluoro-(4-methylcyclohexyl)methoxy]-2-methylcyclohexane?
The canonical SMILES for 1-butoxy-4-[difluoro-(4-methylcyclohexyl)methoxy]-2-methylcyclohexane is CCCCOC1CCC(OC(F)(F)C2CCC(C)CC2)CC1C.
What is the InChIKey of 1-butoxy-4-[difluoro-(4-methylcyclohexyl)methoxy]-2-methylcyclohexane?
The InChIKey is DESHUBPEVMKJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34F2O2/c1-4-5-12-22-18-11-10-17(13-15(18)3)23-19(20,21)16-8-6-14(2)7-9-16/h14-18H,4-13H2,1-3H3.
What are the key properties of 1-butoxy-4-[difluoro-(4-methylcyclohexyl)methoxy]-2-methylcyclohexane?
1-butoxy-4-[difluoro-(4-methylcyclohexyl)methoxy]-2-methylcyclohexane has a molecular weight of 332.48 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[difluoro-(4-methylcyclohexyl)methoxy]-2-methylcyclohexane is sourced from PubChem (CID 137428561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).