2-[3-chloro-2-fluoro-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]phenyl]oxirane

C25H36ClFO — CID 89046722

IUPAC2-[3-chloro-2-fluoro-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]phenyl]oxirane
SMILESCC1CCC(C2CCC(CCCCc3ccc(C4CO4)c(F)c3Cl)CC2)CC1
InChIInChI=1S/C25H36ClFO/c1-17-6-10-19(11-7-17)20-12-8-18(9-13-20)4-2-3-5-21-14-15-22(23-16-28-23)25(27)24(21)26/h14-15,17-20,23H,2-13,16H2,1H3
InChIKeyFSKOCJBEDWSMEV-UHFFFAOYSA-N
MW407.01 g/mol
LogP7.90
Rot. Bonds7

About 2-[3-chloro-2-fluoro-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]phenyl]oxirane

2-[3-chloro-2-fluoro-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]phenyl]oxirane (PubChem CID 89046722) has the molecular formula C25H36ClFO and a molecular weight of 407.01 g/mol. Its IUPAC name is 2-[3-chloro-2-fluoro-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]phenyl]oxirane.

Molecular Properties

Compound Name2-[3-chloro-2-fluoro-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]phenyl]oxirane
PubChem CID89046722
Molecular FormulaC25H36ClFO
Molecular Weight407.01 g/mol
Exact Mass406.24
IUPAC Name2-[3-chloro-2-fluoro-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]phenyl]oxirane
SMILESCC1CCC(C2CCC(CCCCc3ccc(C4CO4)c(F)c3Cl)CC2)CC1
InChIInChI=1S/C25H36ClFO/c1-17-6-10-19(11-7-17)20-12-8-18(9-13-20)4-2-3-5-21-14-15-22(23-16-28-23)25(27)24(21)26/h14-15,17-20,23H,2-13,16H2,1H3
InChIKeyFSKOCJBEDWSMEV-UHFFFAOYSA-N
XLogP7.90
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.01
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2-chloro-3-fluorophenyl]oxirane
CID 89046620
2-[3-chloro-2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]oxirane
CID 89021617
2-[3-chloro-2-fluoro-4-[4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]cyclohexyl]phenyl]oxirane
CID 89046705
2-[4-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)-2,3-difluorophenyl]ethyl]cyclohexyl]cyclohexyl]-2,3-difluorophenyl]oxirane
CID 88894034
2-(4-ethoxy-2,3-difluorophenyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane
CID 67968439
1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-pentylbenzene
CID 135193369
4-[4-(4-methylcyclohexyl)cyclohexyl]butylbenzene;yttrium
CID 59931212
4-[4-(4-methylcyclohexyl)cyclohexyl]butylbenzene;yttrium(3+)
CID 18720889
1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 67738242
2-(2,3-difluoro-4-hexylphenyl)-5-[4-(4-pentylcyclohexyl)phenyl]-1,3-dioxane
CID 141058479
2-(2,3-difluoro-4-heptylphenyl)-5-[4-(4-hexylcyclohexyl)phenyl]-1,3-dioxane
CID 141058450
1-[4-[4-(4-butylcyclohexyl)cyclohexyl]but-1-enyl]-2-chloro-3-fluoro-4-heptylbenzene
CID 76606988

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-fluoro-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]phenyl]oxirane?
The IUPAC name of 2-[3-chloro-2-fluoro-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]phenyl]oxirane (CID 89046722) is 2-[3-chloro-2-fluoro-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]phenyl]oxirane.
What is the SMILES notation for 2-[3-chloro-2-fluoro-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]phenyl]oxirane?
The canonical SMILES for 2-[3-chloro-2-fluoro-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]phenyl]oxirane is CC1CCC(C2CCC(CCCCc3ccc(C4CO4)c(F)c3Cl)CC2)CC1.
What is the InChIKey of 2-[3-chloro-2-fluoro-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]phenyl]oxirane?
The InChIKey is FSKOCJBEDWSMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClFO/c1-17-6-10-19(11-7-17)20-12-8-18(9-13-20)4-2-3-5-21-14-15-22(23-16-28-23)25(27)24(21)26/h14-15,17-20,23H,2-13,16H2,1H3.
What are the key properties of 2-[3-chloro-2-fluoro-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]phenyl]oxirane?
2-[3-chloro-2-fluoro-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]phenyl]oxirane has a molecular weight of 407.01 g/mol, XLogP of 7.90, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-fluoro-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]phenyl]oxirane is sourced from PubChem (CID 89046722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).