2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)naphthalen-2-yl]oxirane

C21H23F3O — CID 89069191

IUPAC2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)naphthalen-2-yl]oxirane
SMILESCCCC1CCC(c2ccc3cc(C4CO4)c(F)c(F)c3c2F)CC1
InChIInChI=1S/C21H23F3O/c1-2-3-12-4-6-13(7-5-12)15-9-8-14-10-16(17-11-25-17)20(23)21(24)18(14)19(15)22/h8-10,12-13,17H,2-7,11H2,1H3
InChIKeyITCFFDDERNAVMB-UHFFFAOYSA-N
MW348.41 g/mol
LogP6.40
Rot. Bonds4

About 2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)naphthalen-2-yl]oxirane

2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)naphthalen-2-yl]oxirane (PubChem CID 89069191) has the molecular formula C21H23F3O and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)naphthalen-2-yl]oxirane.

Molecular Properties

Compound Name2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)naphthalen-2-yl]oxirane
PubChem CID89069191
Molecular FormulaC21H23F3O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)naphthalen-2-yl]oxirane
SMILESCCCC1CCC(c2ccc3cc(C4CO4)c(F)c(F)c3c2F)CC1
InChIInChI=1S/C21H23F3O/c1-2-3-12-4-6-13(7-5-12)15-9-8-14-10-16(17-11-25-17)20(23)21(24)18(14)19(15)22/h8-10,12-13,17H,2-7,11H2,1H3
InChIKeyITCFFDDERNAVMB-UHFFFAOYSA-N
XLogP6.40
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.41
LogP ≤ 56.40
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

2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535326
2-[3-chloro-2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]oxirane
CID 89021617
2-[4-[2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl]ethyl]-3-fluorophenyl]oxirane
CID 88964043
2-[4-[4-[[2,3-difluoro-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexyl]-2-fluorophenyl]oxirane
CID 89124555
5-[5-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]oxan-2-yl]-2-ethylpyrimidine
CID 67968630
[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl] 2-fluoro-4-(oxiran-2-yl)benzoate
CID 88964238
2,3-difluoro-1-methyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 118965765
2,3-difluoro-1-propyl-4-(4-propylcyclohexyl)benzene
CID 19103623
2-[4-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)-2,3-difluorophenyl]ethyl]cyclohexyl]cyclohexyl]-2,3-difluorophenyl]oxirane
CID 88894034
2,3-difluoro-1-pentyl-4-(4-propylcyclohexyl)benzene
CID 19103585
2,3-difluoro-1-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)benzene
CID 118593448
5-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]-2-(5-propyloxan-2-yl)pyrimidine
CID 67968682

Frequently Asked Questions

What is the IUPAC name of 2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)naphthalen-2-yl]oxirane?
The IUPAC name of 2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)naphthalen-2-yl]oxirane (CID 89069191) is 2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)naphthalen-2-yl]oxirane.
What is the SMILES notation for 2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)naphthalen-2-yl]oxirane?
The canonical SMILES for 2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)naphthalen-2-yl]oxirane is CCCC1CCC(c2ccc3cc(C4CO4)c(F)c(F)c3c2F)CC1.
What is the InChIKey of 2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)naphthalen-2-yl]oxirane?
The InChIKey is ITCFFDDERNAVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O/c1-2-3-12-4-6-13(7-5-12)15-9-8-14-10-16(17-11-25-17)20(23)21(24)18(14)19(15)22/h8-10,12-13,17H,2-7,11H2,1H3.
What are the key properties of 2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)naphthalen-2-yl]oxirane?
2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)naphthalen-2-yl]oxirane has a molecular weight of 348.41 g/mol, XLogP of 6.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)naphthalen-2-yl]oxirane is sourced from PubChem (CID 89069191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).