3-butoxy-7-(2-cyclohexylethyl)-5,6-difluoro-4-(trifluoromethyl)-1,2-dihydronaphthalene

C23H29F5O — CID 145474258

IUPAC3-butoxy-7-(2-cyclohexylethyl)-5,6-difluoro-4-(trifluoromethyl)-1,2-dihydronaphthalene
SMILESCCCCOC1=C(C(F)(F)F)c2c(cc(CCC3CCCCC3)c(F)c2F)CC1
InChIInChI=1S/C23H29F5O/c1-2-3-13-29-18-12-11-16-14-17(10-9-15-7-5-4-6-8-15)21(24)22(25)19(16)20(18)23(26,27)28/h14-15H,2-13H2,1H3
InChIKeyIMXXXFULFGXWCD-UHFFFAOYSA-N
MW416.47 g/mol
LogP7.51
Rot. Bonds7

About 3-butoxy-7-(2-cyclohexylethyl)-5,6-difluoro-4-(trifluoromethyl)-1,2-dihydronaphthalene

3-butoxy-7-(2-cyclohexylethyl)-5,6-difluoro-4-(trifluoromethyl)-1,2-dihydronaphthalene (PubChem CID 145474258) has the molecular formula C23H29F5O and a molecular weight of 416.47 g/mol. Its IUPAC name is 3-butoxy-7-(2-cyclohexylethyl)-5,6-difluoro-4-(trifluoromethyl)-1,2-dihydronaphthalene.

Molecular Properties

Compound Name3-butoxy-7-(2-cyclohexylethyl)-5,6-difluoro-4-(trifluoromethyl)-1,2-dihydronaphthalene
PubChem CID145474258
Molecular FormulaC23H29F5O
Molecular Weight416.47 g/mol
Exact Mass416.21
IUPAC Name3-butoxy-7-(2-cyclohexylethyl)-5,6-difluoro-4-(trifluoromethyl)-1,2-dihydronaphthalene
SMILESCCCCOC1=C(C(F)(F)F)c2c(cc(CCC3CCCCC3)c(F)c2F)CC1
InChIInChI=1S/C23H29F5O/c1-2-3-13-29-18-12-11-16-14-17(10-9-15-7-5-4-6-8-15)21(24)22(25)19(16)20(18)23(26,27)28/h14-15H,2-13H2,1H3
InChIKeyIMXXXFULFGXWCD-UHFFFAOYSA-N
XLogP7.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.47
LogP ≤ 57.51
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-[2-(4-butylcyclohexyl)ethyl]-1,2,8-trifluoro-7-propoxynaphthalene
CID 58675802
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CID 126548736
2-fluoro-1-[2-(4-propylcyclohexyl)ethyl]-4-(trifluoromethyl)benzene
CID 139608148
1,2,8-trifluoro-7-[(4-pentylcyclohexyl)methoxy]-3-propylbiphenylene
CID 134465089
[3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl] hydrogen carbonate;pentylcyclohexane
CID 70425200
1-(2-cyclohexylethyl)-4-(4-heptoxyphenyl)benzene
CID 173349748
1-(2-cyclohexylethyl)-4-(4-undecoxyphenyl)benzene
CID 173349817
1,2,4,5-tetrafluoro-3-heptoxy-6-[2,3,5,6-tetrafluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene
CID 102586148
1-decoxy-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene
CID 102586151
1-butoxy-4-[4-[2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2,3-difluorobenzene
CID 89429702
1-[2-(4-butylcyclohexyl)ethyl]-2,4-difluorobenzene
CID 18610847
[4-(2-cyclohexylethyl)phenyl] 3-fluoro-4-undecoxybenzoate
CID 173349952

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-7-(2-cyclohexylethyl)-5,6-difluoro-4-(trifluoromethyl)-1,2-dihydronaphthalene?
The IUPAC name of 3-butoxy-7-(2-cyclohexylethyl)-5,6-difluoro-4-(trifluoromethyl)-1,2-dihydronaphthalene (CID 145474258) is 3-butoxy-7-(2-cyclohexylethyl)-5,6-difluoro-4-(trifluoromethyl)-1,2-dihydronaphthalene.
What is the SMILES notation for 3-butoxy-7-(2-cyclohexylethyl)-5,6-difluoro-4-(trifluoromethyl)-1,2-dihydronaphthalene?
The canonical SMILES for 3-butoxy-7-(2-cyclohexylethyl)-5,6-difluoro-4-(trifluoromethyl)-1,2-dihydronaphthalene is CCCCOC1=C(C(F)(F)F)c2c(cc(CCC3CCCCC3)c(F)c2F)CC1.
What is the InChIKey of 3-butoxy-7-(2-cyclohexylethyl)-5,6-difluoro-4-(trifluoromethyl)-1,2-dihydronaphthalene?
The InChIKey is IMXXXFULFGXWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F5O/c1-2-3-13-29-18-12-11-16-14-17(10-9-15-7-5-4-6-8-15)21(24)22(25)19(16)20(18)23(26,27)28/h14-15H,2-13H2,1H3.
What are the key properties of 3-butoxy-7-(2-cyclohexylethyl)-5,6-difluoro-4-(trifluoromethyl)-1,2-dihydronaphthalene?
3-butoxy-7-(2-cyclohexylethyl)-5,6-difluoro-4-(trifluoromethyl)-1,2-dihydronaphthalene has a molecular weight of 416.47 g/mol, XLogP of 7.51, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-7-(2-cyclohexylethyl)-5,6-difluoro-4-(trifluoromethyl)-1,2-dihydronaphthalene is sourced from PubChem (CID 145474258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).