(2-chloro-3-fluoro-4-methylcyclohexyl)-[6-(4-methylcyclohexyl)oxan-3-yl]methanone

C20H32ClFO2 — CID 158214164

IUPAC(2-chloro-3-fluoro-4-methylcyclohexyl)-[6-(4-methylcyclohexyl)oxan-3-yl]methanone
SMILESCC1CCC(C2CCC(C(=O)C3CCC(C)C(F)C3Cl)CO2)CC1
InChIInChI=1S/C20H32ClFO2/c1-12-3-6-14(7-4-12)17-10-8-15(11-24-17)20(23)16-9-5-13(2)19(22)18(16)21/h12-19H,3-11H2,1-2H3
InChIKeyMZJXNYITJNQJJO-UHFFFAOYSA-N
MW358.93 g/mol
LogP5.17
Rot. Bonds3

About (2-chloro-3-fluoro-4-methylcyclohexyl)-[6-(4-methylcyclohexyl)oxan-3-yl]methanone

(2-chloro-3-fluoro-4-methylcyclohexyl)-[6-(4-methylcyclohexyl)oxan-3-yl]methanone (PubChem CID 158214164) has the molecular formula C20H32ClFO2 and a molecular weight of 358.93 g/mol. Its IUPAC name is (2-chloro-3-fluoro-4-methylcyclohexyl)-[6-(4-methylcyclohexyl)oxan-3-yl]methanone.

Molecular Properties

Compound Name(2-chloro-3-fluoro-4-methylcyclohexyl)-[6-(4-methylcyclohexyl)oxan-3-yl]methanone
PubChem CID158214164
Molecular FormulaC20H32ClFO2
Molecular Weight358.93 g/mol
Exact Mass358.21
IUPAC Name(2-chloro-3-fluoro-4-methylcyclohexyl)-[6-(4-methylcyclohexyl)oxan-3-yl]methanone
SMILESCC1CCC(C2CCC(C(=O)C3CCC(C)C(F)C3Cl)CO2)CC1
InChIInChI=1S/C20H32ClFO2/c1-12-3-6-14(7-4-12)17-10-8-15(11-24-17)20(23)16-9-5-13(2)19(22)18(16)21/h12-19H,3-11H2,1-2H3
InChIKeyMZJXNYITJNQJJO-UHFFFAOYSA-N
XLogP5.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.93
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2-chloro-3-fluoro-4-methylcyclohexyl)-[6-(4-methylcyclohexyl)oxan-3-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
(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
(2S)-2-(4-methylcyclohexyl)oxirane
CID 146186873
2-[(1S)-2,3-difluoro-4-methylcyclohexyl]-5-methyloxane
CID 121372564
2-(4-methylcyclohexyl)oxetane
CID 59188362
(2,3-difluoro-4-methoxy-6-methylcyclohexyl)-[4-(4-methylcyclohexyl)cyclohexyl]methanone
CID 170378401
(4-methylcyclohexyl)-(2-methylcyclopentyl)methanone
CID 107187037
1,2,8-trifluoro-7-methyl-3-[4-(4-methylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 59348904
[2-fluoro-4-methyl-3-(trifluoromethyl)cyclohexyl]-[5-(5-methyl-1,3-dioxan-2-yl)oxan-2-yl]methanone
CID 159032163
[2-(4-methylcyclohexyl)-1,3-dioxan-5-yl] 4-methylcyclohexane-1-carboxylate
CID 21359941
3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
CID 58839769
2-[4-(3,5-difluoro-4-methylcyclohexyl)-3-fluorocyclohexyl]-5-methyloxane
CID 71053788

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-fluoro-4-methylcyclohexyl)-[6-(4-methylcyclohexyl)oxan-3-yl]methanone?
The IUPAC name of (2-chloro-3-fluoro-4-methylcyclohexyl)-[6-(4-methylcyclohexyl)oxan-3-yl]methanone (CID 158214164) is (2-chloro-3-fluoro-4-methylcyclohexyl)-[6-(4-methylcyclohexyl)oxan-3-yl]methanone.
What is the SMILES notation for (2-chloro-3-fluoro-4-methylcyclohexyl)-[6-(4-methylcyclohexyl)oxan-3-yl]methanone?
The canonical SMILES for (2-chloro-3-fluoro-4-methylcyclohexyl)-[6-(4-methylcyclohexyl)oxan-3-yl]methanone is CC1CCC(C2CCC(C(=O)C3CCC(C)C(F)C3Cl)CO2)CC1.
What is the InChIKey of (2-chloro-3-fluoro-4-methylcyclohexyl)-[6-(4-methylcyclohexyl)oxan-3-yl]methanone?
The InChIKey is MZJXNYITJNQJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClFO2/c1-12-3-6-14(7-4-12)17-10-8-15(11-24-17)20(23)16-9-5-13(2)19(22)18(16)21/h12-19H,3-11H2,1-2H3.
What are the key properties of (2-chloro-3-fluoro-4-methylcyclohexyl)-[6-(4-methylcyclohexyl)oxan-3-yl]methanone?
(2-chloro-3-fluoro-4-methylcyclohexyl)-[6-(4-methylcyclohexyl)oxan-3-yl]methanone has a molecular weight of 358.93 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-fluoro-4-methylcyclohexyl)-[6-(4-methylcyclohexyl)oxan-3-yl]methanone is sourced from PubChem (CID 158214164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).