2-[4-[2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl]ethyl]-3-fluorophenyl]oxirane

C31H39F3O — CID 88964043

IUPAC2-[4-[2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl]ethyl]-3-fluorophenyl]oxirane
SMILESCCCC1CCC(c2ccc(C3CCC(CCc4ccc(C5CO5)cc4F)CC3)c(F)c2F)CC1
InChIInChI=1S/C31H39F3O/c1-2-3-20-4-9-22(10-5-20)26-16-17-27(31(34)30(26)33)23-11-6-21(7-12-23)8-13-24-14-15-25(18-28(24)32)29-19-35-29/h14-18,20-23,29H,2-13,19H2,1H3
InChIKeyHRKNVJZEFFPTRN-UHFFFAOYSA-N
MW484.65 g/mol
LogP9.16
Rot. Bonds8

About 2-[4-[2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl]ethyl]-3-fluorophenyl]oxirane

2-[4-[2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl]ethyl]-3-fluorophenyl]oxirane (PubChem CID 88964043) has the molecular formula C31H39F3O and a molecular weight of 484.65 g/mol. Its IUPAC name is 2-[4-[2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl]ethyl]-3-fluorophenyl]oxirane.

Molecular Properties

Compound Name2-[4-[2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl]ethyl]-3-fluorophenyl]oxirane
PubChem CID88964043
Molecular FormulaC31H39F3O
Molecular Weight484.65 g/mol
Exact Mass484.30
IUPAC Name2-[4-[2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl]ethyl]-3-fluorophenyl]oxirane
SMILESCCCC1CCC(c2ccc(C3CCC(CCc4ccc(C5CO5)cc4F)CC3)c(F)c2F)CC1
InChIInChI=1S/C31H39F3O/c1-2-3-20-4-9-22(10-5-20)26-16-17-27(31(34)30(26)33)23-11-6-21(7-12-23)8-13-24-14-15-25(18-28(24)32)29-19-35-29/h14-18,20-23,29H,2-13,19H2,1H3
InChIKeyHRKNVJZEFFPTRN-UHFFFAOYSA-N
XLogP9.16
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.65
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl] 2-fluoro-4-(oxiran-2-yl)benzoate
CID 88964238
2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)naphthalen-2-yl]oxirane
CID 89069191
2,3-difluoro-1-propyl-4-(4-propylcyclohexyl)benzene
CID 19103623
2-[4-[4-[[2,3-difluoro-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexyl]-2-fluorophenyl]oxirane
CID 89124555
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-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535326
1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 151118994
1-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethyl]phenyl]butan-1-ol
CID 88997587
2,3-difluoro-1-pentyl-4-(4-propylcyclohexyl)benzene
CID 19103585
1-[4-[2-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethyl]-2,3-difluorophenyl]butan-1-ol
CID 88977785
2-fluoro-1-[2-[2-[2-fluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethoxy]ethyl]-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 140976227
2-[4-[4-[2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]phenyl]ethyl]cyclohexyl]-3-fluorophenyl]oxirane
CID 89124759

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl]ethyl]-3-fluorophenyl]oxirane?
The IUPAC name of 2-[4-[2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl]ethyl]-3-fluorophenyl]oxirane (CID 88964043) is 2-[4-[2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl]ethyl]-3-fluorophenyl]oxirane.
What is the SMILES notation for 2-[4-[2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl]ethyl]-3-fluorophenyl]oxirane?
The canonical SMILES for 2-[4-[2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl]ethyl]-3-fluorophenyl]oxirane is CCCC1CCC(c2ccc(C3CCC(CCc4ccc(C5CO5)cc4F)CC3)c(F)c2F)CC1.
What is the InChIKey of 2-[4-[2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl]ethyl]-3-fluorophenyl]oxirane?
The InChIKey is HRKNVJZEFFPTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3O/c1-2-3-20-4-9-22(10-5-20)26-16-17-27(31(34)30(26)33)23-11-6-21(7-12-23)8-13-24-14-15-25(18-28(24)32)29-19-35-29/h14-18,20-23,29H,2-13,19H2,1H3.
What are the key properties of 2-[4-[2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl]ethyl]-3-fluorophenyl]oxirane?
2-[4-[2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl]ethyl]-3-fluorophenyl]oxirane has a molecular weight of 484.65 g/mol, XLogP of 9.16, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl]ethyl]-3-fluorophenyl]oxirane is sourced from PubChem (CID 88964043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).