1-[2-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]-1,3-dioxan-5-yl]butan-1-ol

C21H37FO3 — CID 70949000

IUPAC1-[2-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]-1,3-dioxan-5-yl]butan-1-ol
SMILESCCCC(O)C1COC(C2CCC(C3CCC(CF)CC3)CC2)OC1
InChIInChI=1S/C21H37FO3/c1-2-3-20(23)19-13-24-21(25-14-19)18-10-8-17(9-11-18)16-6-4-15(12-22)5-7-16/h15-21,23H,2-14H2,1H3
InChIKeyIDFCOXVMWVREEF-UHFFFAOYSA-N
MW356.52 g/mol
LogP4.72
Rot. Bonds6

About 1-[2-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]-1,3-dioxan-5-yl]butan-1-ol

1-[2-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]-1,3-dioxan-5-yl]butan-1-ol (PubChem CID 70949000) has the molecular formula C21H37FO3 and a molecular weight of 356.52 g/mol. Its IUPAC name is 1-[2-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]-1,3-dioxan-5-yl]butan-1-ol.

Molecular Properties

Compound Name1-[2-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]-1,3-dioxan-5-yl]butan-1-ol
PubChem CID70949000
Molecular FormulaC21H37FO3
Molecular Weight356.52 g/mol
Exact Mass356.27
IUPAC Name1-[2-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]-1,3-dioxan-5-yl]butan-1-ol
SMILESCCCC(O)C1COC(C2CCC(C3CCC(CF)CC3)CC2)OC1
InChIInChI=1S/C21H37FO3/c1-2-3-20(23)19-13-24-21(25-14-19)18-10-8-17(9-11-18)16-6-4-15(12-22)5-7-16/h15-21,23H,2-14H2,1H3
InChIKeyIDFCOXVMWVREEF-UHFFFAOYSA-N
XLogP4.72
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.52
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]-1,3-dioxan-5-yl]butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[4-[4-(2,2-difluoroethyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-pentan-2-yl-1,3-dioxane
CID 162548023
1-[4-(hydroxymethyl)cyclohexyl]butan-1-ol
CID 126505676
5-(4-ethenylcyclohexyl)-2-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]-1,3-dioxane
CID 88978860
5-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-2-(4-pentan-2-ylcyclohexyl)-1,3-dioxane
CID 162548072
1-[4-(2-hydroxyethyl)cyclohexyl]butan-1-ol
CID 126505597
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)butan-1-ol
CID 115780854
2-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane
CID 18344196
1-[4-[4-[3-fluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]cyclohexyl]cyclohexyl]butan-1-ol
CID 88561973
1-(fluoromethyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 18533814
1-(4-propan-2-ylcycloheptyl)butan-1-ol
CID 83050929
1-[4-(2-methylbutan-2-yl)cyclohexyl]butan-1-ol
CID 83051969
5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane
CID 20599929

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]-1,3-dioxan-5-yl]butan-1-ol?
The IUPAC name of 1-[2-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]-1,3-dioxan-5-yl]butan-1-ol (CID 70949000) is 1-[2-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]-1,3-dioxan-5-yl]butan-1-ol.
What is the SMILES notation for 1-[2-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]-1,3-dioxan-5-yl]butan-1-ol?
The canonical SMILES for 1-[2-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]-1,3-dioxan-5-yl]butan-1-ol is CCCC(O)C1COC(C2CCC(C3CCC(CF)CC3)CC2)OC1.
What is the InChIKey of 1-[2-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]-1,3-dioxan-5-yl]butan-1-ol?
The InChIKey is IDFCOXVMWVREEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37FO3/c1-2-3-20(23)19-13-24-21(25-14-19)18-10-8-17(9-11-18)16-6-4-15(12-22)5-7-16/h15-21,23H,2-14H2,1H3.
What are the key properties of 1-[2-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]-1,3-dioxan-5-yl]butan-1-ol?
1-[2-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]-1,3-dioxan-5-yl]butan-1-ol has a molecular weight of 356.52 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]-1,3-dioxan-5-yl]butan-1-ol is sourced from PubChem (CID 70949000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).