3-(difluoromethoxy)-2-(4-ethylcyclohexyl)-1-fluoro-6-pentylnaphthalene

C24H31F3O — CID 139860913

IUPAC3-(difluoromethoxy)-2-(4-ethylcyclohexyl)-1-fluoro-6-pentylnaphthalene
SMILESCCCCCc1ccc2c(F)c(C3CCC(CC)CC3)c(OC(F)F)cc2c1
InChIInChI=1S/C24H31F3O/c1-3-5-6-7-17-10-13-20-19(14-17)15-21(28-24(26)27)22(23(20)25)18-11-8-16(4-2)9-12-18/h10,13-16,18,24H,3-9,11-12H2,1-2H3
InChIKeyMIJBIPRBIRAOLJ-UHFFFAOYSA-N
MW392.51 g/mol
LogP8.00
Rot. Bonds8

About 3-(difluoromethoxy)-2-(4-ethylcyclohexyl)-1-fluoro-6-pentylnaphthalene

3-(difluoromethoxy)-2-(4-ethylcyclohexyl)-1-fluoro-6-pentylnaphthalene (PubChem CID 139860913) has the molecular formula C24H31F3O and a molecular weight of 392.51 g/mol. Its IUPAC name is 3-(difluoromethoxy)-2-(4-ethylcyclohexyl)-1-fluoro-6-pentylnaphthalene.

Molecular Properties

Compound Name3-(difluoromethoxy)-2-(4-ethylcyclohexyl)-1-fluoro-6-pentylnaphthalene
PubChem CID139860913
Molecular FormulaC24H31F3O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name3-(difluoromethoxy)-2-(4-ethylcyclohexyl)-1-fluoro-6-pentylnaphthalene
SMILESCCCCCc1ccc2c(F)c(C3CCC(CC)CC3)c(OC(F)F)cc2c1
InChIInChI=1S/C24H31F3O/c1-3-5-6-7-17-10-13-20-19(14-17)15-21(28-24(26)27)22(23(20)25)18-11-8-16(4-2)9-12-18/h10,13-16,18,24H,3-9,11-12H2,1-2H3
InChIKeyMIJBIPRBIRAOLJ-UHFFFAOYSA-N
XLogP8.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.51
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(difluoromethoxy)-1-fluoro-2-(4-pentylcyclohexyl)-6-propylnaphthalene
CID 139863604
6-but-3-enyl-3-(difluoromethoxy)-1-fluoro-2-(4-pentylcyclohexyl)naphthalene
CID 139863906
6-but-3-enyl-3-(difluoromethoxy)-1-fluoro-2-(4-propylcyclohexyl)naphthalene
CID 139861063
3-(difluoromethoxy)-6-ethenyl-1-fluoro-2-(4-propylcyclohexyl)naphthalene
CID 139862461
3-(difluoromethoxy)-2-(4-ethoxyphenyl)-1-fluoro-6-pentylnaphthalene
CID 139862639
2-(difluoromethoxy)-6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3-difluoronaphthalene
CID 139855620
2-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-1-fluoro-6-pentylnaphthalene
CID 139861709
6-[2-(4-butylcyclohexyl)ethyl]-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-1-fluoronaphthalene
CID 139851027
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene
CID 139875231
3-(difluoromethoxy)-6-ethenyl-1-fluoro-2-[4-[(E)-pent-3-enyl]cyclohexyl]naphthalene
CID 139863745
6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoronaphthalene
CID 139872902
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]naphthalene
CID 139874649

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-2-(4-ethylcyclohexyl)-1-fluoro-6-pentylnaphthalene?
The IUPAC name of 3-(difluoromethoxy)-2-(4-ethylcyclohexyl)-1-fluoro-6-pentylnaphthalene (CID 139860913) is 3-(difluoromethoxy)-2-(4-ethylcyclohexyl)-1-fluoro-6-pentylnaphthalene.
What is the SMILES notation for 3-(difluoromethoxy)-2-(4-ethylcyclohexyl)-1-fluoro-6-pentylnaphthalene?
The canonical SMILES for 3-(difluoromethoxy)-2-(4-ethylcyclohexyl)-1-fluoro-6-pentylnaphthalene is CCCCCc1ccc2c(F)c(C3CCC(CC)CC3)c(OC(F)F)cc2c1.
What is the InChIKey of 3-(difluoromethoxy)-2-(4-ethylcyclohexyl)-1-fluoro-6-pentylnaphthalene?
The InChIKey is MIJBIPRBIRAOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3O/c1-3-5-6-7-17-10-13-20-19(14-17)15-21(28-24(26)27)22(23(20)25)18-11-8-16(4-2)9-12-18/h10,13-16,18,24H,3-9,11-12H2,1-2H3.
What are the key properties of 3-(difluoromethoxy)-2-(4-ethylcyclohexyl)-1-fluoro-6-pentylnaphthalene?
3-(difluoromethoxy)-2-(4-ethylcyclohexyl)-1-fluoro-6-pentylnaphthalene has a molecular weight of 392.51 g/mol, XLogP of 8.00, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-2-(4-ethylcyclohexyl)-1-fluoro-6-pentylnaphthalene is sourced from PubChem (CID 139860913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).