2-[2-fluoro-4-[(E)-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethenyl]-3-(trifluoromethyl)phenyl]oxirane

C27H36F4O2 — CID 89009010

IUPAC2-[2-fluoro-4-[(E)-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethenyl]-3-(trifluoromethyl)phenyl]oxirane
SMILESCCCC1CCC(COC2CCC(/C=C/c3ccc(C4CO4)c(F)c3C(F)(F)F)CC2)CC1
InChIInChI=1S/C27H36F4O2/c1-2-3-18-4-6-20(7-5-18)16-32-22-13-9-19(10-14-22)8-11-21-12-15-23(24-17-33-24)26(28)25(21)27(29,30)31/h8,11-12,15,18-20,22,24H,2-7,9-10,13-14,16-17H2,1H3/b11-8+
InChIKeyWERNUOQZAXCIOO-DHZHZOJOSA-N
MW468.58 g/mol
LogP8.11
Rot. Bonds8

About 2-[2-fluoro-4-[(E)-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethenyl]-3-(trifluoromethyl)phenyl]oxirane

2-[2-fluoro-4-[(E)-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethenyl]-3-(trifluoromethyl)phenyl]oxirane (PubChem CID 89009010) has the molecular formula C27H36F4O2 and a molecular weight of 468.58 g/mol. Its IUPAC name is 2-[2-fluoro-4-[(E)-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethenyl]-3-(trifluoromethyl)phenyl]oxirane.

Molecular Properties

Compound Name2-[2-fluoro-4-[(E)-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethenyl]-3-(trifluoromethyl)phenyl]oxirane
PubChem CID89009010
Molecular FormulaC27H36F4O2
Molecular Weight468.58 g/mol
Exact Mass468.27
IUPAC Name2-[2-fluoro-4-[(E)-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethenyl]-3-(trifluoromethyl)phenyl]oxirane
SMILESCCCC1CCC(COC2CCC(/C=C/c3ccc(C4CO4)c(F)c3C(F)(F)F)CC2)CC1
InChIInChI=1S/C27H36F4O2/c1-2-3-18-4-6-20(7-5-18)16-32-22-13-9-19(10-14-22)8-11-21-12-15-23(24-17-33-24)26(28)25(21)27(29,30)31/h8,11-12,15,18-20,22,24H,2-7,9-10,13-14,16-17H2,1H3/b11-8+
InChIKeyWERNUOQZAXCIOO-DHZHZOJOSA-N
XLogP8.11
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-fluoro-4-[(E)-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethenyl]-3-(trifluoromethyl)phenyl]oxirane with MolForge

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Related Compounds

1-(4-ethoxycyclohexyl)-2-fluoro-4-[(E)-2-(4-methylcyclohexyl)ethenyl]-3-(trifluoromethyl)benzene
CID 58953087
[4-[(E)-2-[3-fluoro-4-(oxiran-2-yl)-2-(trifluoromethyl)phenyl]ethenyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate
CID 89009018
2-[3-(difluoromethyl)-2-fluoro-4-[3-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]phenyl]phenyl]oxirane
CID 89009092
1,3-difluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]-2-(trifluoromethyl)benzene
CID 54565948
3-fluoro-1-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-4-[(4-methylcyclohexyl)methoxy]-2-(trifluoromethyl)benzene
CID 154547462
1-[(4-ethylcyclohexyl)methoxy]-2-fluoro-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-3-(trifluoromethyl)benzene
CID 154547449
5-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2-[[4-[(E)-2-(4-propoxycyclohexyl)ethenyl]cyclohexyl]oxymethyl]oxane
CID 122503875
2-[3-chloro-2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]oxirane
CID 89021617
1-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 77470250
2-ethoxy-3,4,5-trifluoro-6-[(E)-2-(4-propylcyclohexyl)ethenyl]-9H-xanthene
CID 118891426
3-(difluoromethyl)-1-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzene
CID 58953303
2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)naphthalen-2-yl]oxirane
CID 89069191

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[(E)-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethenyl]-3-(trifluoromethyl)phenyl]oxirane?
The IUPAC name of 2-[2-fluoro-4-[(E)-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethenyl]-3-(trifluoromethyl)phenyl]oxirane (CID 89009010) is 2-[2-fluoro-4-[(E)-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethenyl]-3-(trifluoromethyl)phenyl]oxirane.
What is the SMILES notation for 2-[2-fluoro-4-[(E)-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethenyl]-3-(trifluoromethyl)phenyl]oxirane?
The canonical SMILES for 2-[2-fluoro-4-[(E)-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethenyl]-3-(trifluoromethyl)phenyl]oxirane is CCCC1CCC(COC2CCC(/C=C/c3ccc(C4CO4)c(F)c3C(F)(F)F)CC2)CC1.
What is the InChIKey of 2-[2-fluoro-4-[(E)-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethenyl]-3-(trifluoromethyl)phenyl]oxirane?
The InChIKey is WERNUOQZAXCIOO-DHZHZOJOSA-N. The full InChI is InChI=1S/C27H36F4O2/c1-2-3-18-4-6-20(7-5-18)16-32-22-13-9-19(10-14-22)8-11-21-12-15-23(24-17-33-24)26(28)25(21)27(29,30)31/h8,11-12,15,18-20,22,24H,2-7,9-10,13-14,16-17H2,1H3/b11-8+.
What are the key properties of 2-[2-fluoro-4-[(E)-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethenyl]-3-(trifluoromethyl)phenyl]oxirane?
2-[2-fluoro-4-[(E)-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethenyl]-3-(trifluoromethyl)phenyl]oxirane has a molecular weight of 468.58 g/mol, XLogP of 8.11, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[(E)-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethenyl]-3-(trifluoromethyl)phenyl]oxirane is sourced from PubChem (CID 89009010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).