(2-chloro-3-fluoro-4-methylcyclohexyl)-[5-(5-methyl-1,3-dioxan-2-yl)oxan-2-yl]methanone

C18H28ClFO4 — CID 159032159

IUPAC(2-chloro-3-fluoro-4-methylcyclohexyl)-[5-(5-methyl-1,3-dioxan-2-yl)oxan-2-yl]methanone
SMILESCC1COC(C2CCC(C(=O)C3CCC(C)C(F)C3Cl)OC2)OC1
InChIInChI=1S/C18H28ClFO4/c1-10-7-23-18(24-8-10)12-4-6-14(22-9-12)17(21)13-5-3-11(2)16(20)15(13)19/h10-16,18H,3-9H2,1-2H3
InChIKeyZHDJUYJGOHLGPX-UHFFFAOYSA-N
MW362.87 g/mol
LogP3.35
Rot. Bonds3

About (2-chloro-3-fluoro-4-methylcyclohexyl)-[5-(5-methyl-1,3-dioxan-2-yl)oxan-2-yl]methanone

(2-chloro-3-fluoro-4-methylcyclohexyl)-[5-(5-methyl-1,3-dioxan-2-yl)oxan-2-yl]methanone (PubChem CID 159032159) has the molecular formula C18H28ClFO4 and a molecular weight of 362.87 g/mol. Its IUPAC name is (2-chloro-3-fluoro-4-methylcyclohexyl)-[5-(5-methyl-1,3-dioxan-2-yl)oxan-2-yl]methanone.

Molecular Properties

Compound Name(2-chloro-3-fluoro-4-methylcyclohexyl)-[5-(5-methyl-1,3-dioxan-2-yl)oxan-2-yl]methanone
PubChem CID159032159
Molecular FormulaC18H28ClFO4
Molecular Weight362.87 g/mol
Exact Mass362.17
IUPAC Name(2-chloro-3-fluoro-4-methylcyclohexyl)-[5-(5-methyl-1,3-dioxan-2-yl)oxan-2-yl]methanone
SMILESCC1COC(C2CCC(C(=O)C3CCC(C)C(F)C3Cl)OC2)OC1
InChIInChI=1S/C18H28ClFO4/c1-10-7-23-18(24-8-10)12-4-6-14(22-9-12)17(21)13-5-3-11(2)16(20)15(13)19/h10-16,18H,3-9H2,1-2H3
InChIKeyZHDJUYJGOHLGPX-UHFFFAOYSA-N
XLogP3.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.87
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-chloro-3-fluoro-4-methylcyclohexyl)-[5-(5-methyl-1,3-dioxan-2-yl)oxan-2-yl]methanone with MolForge

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Related Compounds

[2-fluoro-4-methyl-3-(trifluoromethyl)cyclohexyl]-[5-(5-methyl-1,3-dioxan-2-yl)oxan-2-yl]methanone
CID 159032163
(2-chloro-3-fluoro-4-methylcyclohexyl)-[6-(4-methylcyclohexyl)oxan-3-yl]methanone
CID 158214164
5-(4-methylcyclohexyl)-2-[(3S)-3,4,5-trifluorocyclohexyl]-1,3-dioxane
CID 89343824
5-(5-methyl-1,3-dioxan-2-yl)oxan-2-ol
CID 163690105
(2-chloro-3-fluoro-4-methylcyclohexyl)-[4-(4-methylcyclohexyl)cyclohexyl]methanone;(3-chloro-2-fluoro-4-methylcyclohexyl)-[4-(4-methylcyclohexyl)cyclohexyl]methanone;(2-chloro-3-fluoro-4-methylcyclohexyl)-(4-methylcyclohexyl)methanone;(2,3-dichloro-4-methylcyclohexyl)-[4-(4-methylcyclohexyl)cyclohexyl]methanone;(2,3-difluoro-4-methylcyclohexyl)-[4-(4-methylcyclohexyl)cyclohexyl]methanone;[2-fluoro-4-methyl-3-(trifluoromethyl)cyclohexyl]-[4-(4-methylcyclohexyl)cyclohexyl]methanone;[3-fluoro-4-methyl-2-(trifluoromethyl)cyclohexyl]-[4-(4-methylcyclohexyl)cyclohexyl]methanone;[2-fluoro-4-methyl-3-(trifluoromethyl)cyclohexyl]-(4-methylcyclohexyl)methanone;[3-fluoro-4-methyl-2-(trifluoromethyl)cyclohexyl]-(4-methylcyclohexyl)methanone;molecular hydrogen;nonahydrate
CID 161470326
5-methyl-2-(3,4,5-trimethylcyclohexyl)-1,3-dioxane
CID 59876818
2-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane
CID 18344196
2-(4-methylcyclohexyl)-5-[4-(4-methylcyclohexyl)cyclohexyl]-1,3-dioxane
CID 21359943
2-[4-(difluoromethylidene)cyclohexyl]-5-methyl-1,3-dioxane
CID 70948958
[2-(4-methylcyclohexyl)-1,3-dioxan-5-yl] 4-methylcyclohexane-1-carboxylate
CID 21359941
4-[4-(2-chloro-3-fluoro-4-methylcyclohexyl)cyclohexyl]cyclohexan-1-amine
CID 156811577
2-fluoro-4-methyloxolane
CID 57195800

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-fluoro-4-methylcyclohexyl)-[5-(5-methyl-1,3-dioxan-2-yl)oxan-2-yl]methanone?
The IUPAC name of (2-chloro-3-fluoro-4-methylcyclohexyl)-[5-(5-methyl-1,3-dioxan-2-yl)oxan-2-yl]methanone (CID 159032159) is (2-chloro-3-fluoro-4-methylcyclohexyl)-[5-(5-methyl-1,3-dioxan-2-yl)oxan-2-yl]methanone.
What is the SMILES notation for (2-chloro-3-fluoro-4-methylcyclohexyl)-[5-(5-methyl-1,3-dioxan-2-yl)oxan-2-yl]methanone?
The canonical SMILES for (2-chloro-3-fluoro-4-methylcyclohexyl)-[5-(5-methyl-1,3-dioxan-2-yl)oxan-2-yl]methanone is CC1COC(C2CCC(C(=O)C3CCC(C)C(F)C3Cl)OC2)OC1.
What is the InChIKey of (2-chloro-3-fluoro-4-methylcyclohexyl)-[5-(5-methyl-1,3-dioxan-2-yl)oxan-2-yl]methanone?
The InChIKey is ZHDJUYJGOHLGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClFO4/c1-10-7-23-18(24-8-10)12-4-6-14(22-9-12)17(21)13-5-3-11(2)16(20)15(13)19/h10-16,18H,3-9H2,1-2H3.
What are the key properties of (2-chloro-3-fluoro-4-methylcyclohexyl)-[5-(5-methyl-1,3-dioxan-2-yl)oxan-2-yl]methanone?
(2-chloro-3-fluoro-4-methylcyclohexyl)-[5-(5-methyl-1,3-dioxan-2-yl)oxan-2-yl]methanone has a molecular weight of 362.87 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-fluoro-4-methylcyclohexyl)-[5-(5-methyl-1,3-dioxan-2-yl)oxan-2-yl]methanone is sourced from PubChem (CID 159032159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).