3-[2-[4-[4-(4-chloro-3-fluorophenyl)cyclohexyl]cyclohexyl]ethyl]dioxirane

C21H28ClFO2 — CID 139724798

IUPAC3-[2-[4-[4-(4-chloro-3-fluorophenyl)cyclohexyl]cyclohexyl]ethyl]dioxirane
SMILESFc1cc(C2CCC(C3CCC(CCC4OO4)CC3)CC2)ccc1Cl
InChIInChI=1S/C21H28ClFO2/c22-19-11-10-18(13-20(19)23)17-8-6-16(7-9-17)15-4-1-14(2-5-15)3-12-21-24-25-21/h10-11,13-17,21H,1-9,12H2
InChIKeyZCQNBBAUSRVTGF-UHFFFAOYSA-N
MW366.90 g/mol
LogP6.63
Rot. Bonds5

About 3-[2-[4-[4-(4-chloro-3-fluorophenyl)cyclohexyl]cyclohexyl]ethyl]dioxirane

3-[2-[4-[4-(4-chloro-3-fluorophenyl)cyclohexyl]cyclohexyl]ethyl]dioxirane (PubChem CID 139724798) has the molecular formula C21H28ClFO2 and a molecular weight of 366.90 g/mol. Its IUPAC name is 3-[2-[4-[4-(4-chloro-3-fluorophenyl)cyclohexyl]cyclohexyl]ethyl]dioxirane.

Molecular Properties

Compound Name3-[2-[4-[4-(4-chloro-3-fluorophenyl)cyclohexyl]cyclohexyl]ethyl]dioxirane
PubChem CID139724798
Molecular FormulaC21H28ClFO2
Molecular Weight366.90 g/mol
Exact Mass366.18
IUPAC Name3-[2-[4-[4-(4-chloro-3-fluorophenyl)cyclohexyl]cyclohexyl]ethyl]dioxirane
SMILESFc1cc(C2CCC(C3CCC(CCC4OO4)CC3)CC2)ccc1Cl
InChIInChI=1S/C21H28ClFO2/c22-19-11-10-18(13-20(19)23)17-8-6-16(7-9-17)15-4-1-14(2-5-15)3-12-21-24-25-21/h10-11,13-17,21H,1-9,12H2
InChIKeyZCQNBBAUSRVTGF-UHFFFAOYSA-N
XLogP6.63
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.90
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[2-[4-[4-(4-chloro-3-fluorophenyl)cyclohexyl]cyclohexyl]ethyl]dioxirane with MolForge

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Related Compounds

4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1-chloro-2-fluorobenzene
CID 139724795
1-chloro-4-[4-[3-(4-ethylcyclohexyl)propyl]cyclohexyl]-2-fluorobenzene
CID 139725228
1-chloro-2-fluoro-4-[4-[2-[4-[(E)-pent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 19094990
1,2-difluoro-4-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]benzene
CID 67843257
2-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]ethyl-trimethylsilane
CID 20683498
CID 22913655
CID 22913655
CID 57034707
CID 57034707
4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
CID 70499563
2-(4-chloro-3-fluorophenyl)-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384203
2-fluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-(4-propylcyclohexyl)benzene
CID 122642799
1-chloro-2,4-difluorobenzene;1-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]-4-(methoxymethyl)benzene
CID 158978901
1-ethyl-2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 14693031

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[4-(4-chloro-3-fluorophenyl)cyclohexyl]cyclohexyl]ethyl]dioxirane?
The IUPAC name of 3-[2-[4-[4-(4-chloro-3-fluorophenyl)cyclohexyl]cyclohexyl]ethyl]dioxirane (CID 139724798) is 3-[2-[4-[4-(4-chloro-3-fluorophenyl)cyclohexyl]cyclohexyl]ethyl]dioxirane.
What is the SMILES notation for 3-[2-[4-[4-(4-chloro-3-fluorophenyl)cyclohexyl]cyclohexyl]ethyl]dioxirane?
The canonical SMILES for 3-[2-[4-[4-(4-chloro-3-fluorophenyl)cyclohexyl]cyclohexyl]ethyl]dioxirane is Fc1cc(C2CCC(C3CCC(CCC4OO4)CC3)CC2)ccc1Cl.
What is the InChIKey of 3-[2-[4-[4-(4-chloro-3-fluorophenyl)cyclohexyl]cyclohexyl]ethyl]dioxirane?
The InChIKey is ZCQNBBAUSRVTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClFO2/c22-19-11-10-18(13-20(19)23)17-8-6-16(7-9-17)15-4-1-14(2-5-15)3-12-21-24-25-21/h10-11,13-17,21H,1-9,12H2.
What are the key properties of 3-[2-[4-[4-(4-chloro-3-fluorophenyl)cyclohexyl]cyclohexyl]ethyl]dioxirane?
3-[2-[4-[4-(4-chloro-3-fluorophenyl)cyclohexyl]cyclohexyl]ethyl]dioxirane has a molecular weight of 366.90 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[4-(4-chloro-3-fluorophenyl)cyclohexyl]cyclohexyl]ethyl]dioxirane is sourced from PubChem (CID 139724798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).