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

C19H28F4O4 — CID 159032163

IUPAC[2-fluoro-4-methyl-3-(trifluoromethyl)cyclohexyl]-[5-(5-methyl-1,3-dioxan-2-yl)oxan-2-yl]methanone
SMILESCC1COC(C2CCC(C(=O)C3CCC(C)C(C(F)(F)F)C3F)OC2)OC1
InChIInChI=1S/C19H28F4O4/c1-10-7-26-18(27-8-10)12-4-6-14(25-9-12)17(24)13-5-3-11(2)15(16(13)20)19(21,22)23/h10-16,18H,3-9H2,1-2H3
InChIKeyGJQFAWAVLRYLJV-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.92
Rot. Bonds3

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

[2-fluoro-4-methyl-3-(trifluoromethyl)cyclohexyl]-[5-(5-methyl-1,3-dioxan-2-yl)oxan-2-yl]methanone (PubChem CID 159032163) has the molecular formula C19H28F4O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is [2-fluoro-4-methyl-3-(trifluoromethyl)cyclohexyl]-[5-(5-methyl-1,3-dioxan-2-yl)oxan-2-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-4-methyl-3-(trifluoromethyl)cyclohexyl]-[5-(5-methyl-1,3-dioxan-2-yl)oxan-2-yl]methanone
PubChem CID159032163
Molecular FormulaC19H28F4O4
Molecular Weight396.42 g/mol
Exact Mass396.19
IUPAC Name[2-fluoro-4-methyl-3-(trifluoromethyl)cyclohexyl]-[5-(5-methyl-1,3-dioxan-2-yl)oxan-2-yl]methanone
SMILESCC1COC(C2CCC(C(=O)C3CCC(C)C(C(F)(F)F)C3F)OC2)OC1
InChIInChI=1S/C19H28F4O4/c1-10-7-26-18(27-8-10)12-4-6-14(25-9-12)17(24)13-5-3-11(2)15(16(13)20)19(21,22)23/h10-16,18H,3-9H2,1-2H3
InChIKeyGJQFAWAVLRYLJV-UHFFFAOYSA-N
XLogP3.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2-chloro-3-fluoro-4-methylcyclohexyl)-[5-(5-methyl-1,3-dioxan-2-yl)oxan-2-yl]methanone
CID 159032159
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
2-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane
CID 18344196
2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-(4-methylcyclohexyl)-1,3-dioxane;molecular hydrogen;dihydrate
CID 159305934
5-methyl-2-(3,4,5-trimethylcyclohexyl)-1,3-dioxane
CID 59876818
(2-chloro-3-fluoro-4-methylcyclohexyl)-[6-(4-methylcyclohexyl)oxan-3-yl]methanone
CID 158214164
(2R,5R)-5-(trifluoromethyl)oxane-2-carboxylic acid
CID 171511588
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

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-methyl-3-(trifluoromethyl)cyclohexyl]-[5-(5-methyl-1,3-dioxan-2-yl)oxan-2-yl]methanone?
The IUPAC name of [2-fluoro-4-methyl-3-(trifluoromethyl)cyclohexyl]-[5-(5-methyl-1,3-dioxan-2-yl)oxan-2-yl]methanone (CID 159032163) is [2-fluoro-4-methyl-3-(trifluoromethyl)cyclohexyl]-[5-(5-methyl-1,3-dioxan-2-yl)oxan-2-yl]methanone.
What is the SMILES notation for [2-fluoro-4-methyl-3-(trifluoromethyl)cyclohexyl]-[5-(5-methyl-1,3-dioxan-2-yl)oxan-2-yl]methanone?
The canonical SMILES for [2-fluoro-4-methyl-3-(trifluoromethyl)cyclohexyl]-[5-(5-methyl-1,3-dioxan-2-yl)oxan-2-yl]methanone is CC1COC(C2CCC(C(=O)C3CCC(C)C(C(F)(F)F)C3F)OC2)OC1.
What is the InChIKey of [2-fluoro-4-methyl-3-(trifluoromethyl)cyclohexyl]-[5-(5-methyl-1,3-dioxan-2-yl)oxan-2-yl]methanone?
The InChIKey is GJQFAWAVLRYLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F4O4/c1-10-7-26-18(27-8-10)12-4-6-14(25-9-12)17(24)13-5-3-11(2)15(16(13)20)19(21,22)23/h10-16,18H,3-9H2,1-2H3.
What are the key properties of [2-fluoro-4-methyl-3-(trifluoromethyl)cyclohexyl]-[5-(5-methyl-1,3-dioxan-2-yl)oxan-2-yl]methanone?
[2-fluoro-4-methyl-3-(trifluoromethyl)cyclohexyl]-[5-(5-methyl-1,3-dioxan-2-yl)oxan-2-yl]methanone has a molecular weight of 396.42 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-methyl-3-(trifluoromethyl)cyclohexyl]-[5-(5-methyl-1,3-dioxan-2-yl)oxan-2-yl]methanone is sourced from PubChem (CID 159032163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).