3-[2-(4-butylcyclohexyl)ethyl]-1,2,8-trifluoro-7-propoxynaphthalene

C25H33F3O — CID 58675802

IUPAC3-[2-(4-butylcyclohexyl)ethyl]-1,2,8-trifluoro-7-propoxynaphthalene
SMILESCCCCC1CCC(CCc2cc3ccc(OCCC)c(F)c3c(F)c2F)CC1
InChIInChI=1S/C25H33F3O/c1-3-5-6-17-7-9-18(10-8-17)11-12-20-16-19-13-14-21(29-15-4-2)24(27)22(19)25(28)23(20)26/h13-14,16-18H,3-12,15H2,1-2H3
InChIKeyQEVZNSQCUZPYDU-UHFFFAOYSA-N
MW406.53 g/mol
LogP7.98
Rot. Bonds9

About 3-[2-(4-butylcyclohexyl)ethyl]-1,2,8-trifluoro-7-propoxynaphthalene

3-[2-(4-butylcyclohexyl)ethyl]-1,2,8-trifluoro-7-propoxynaphthalene (PubChem CID 58675802) has the molecular formula C25H33F3O and a molecular weight of 406.53 g/mol. Its IUPAC name is 3-[2-(4-butylcyclohexyl)ethyl]-1,2,8-trifluoro-7-propoxynaphthalene.

Molecular Properties

Compound Name3-[2-(4-butylcyclohexyl)ethyl]-1,2,8-trifluoro-7-propoxynaphthalene
PubChem CID58675802
Molecular FormulaC25H33F3O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name3-[2-(4-butylcyclohexyl)ethyl]-1,2,8-trifluoro-7-propoxynaphthalene
SMILESCCCCC1CCC(CCc2cc3ccc(OCCC)c(F)c3c(F)c2F)CC1
InChIInChI=1S/C25H33F3O/c1-3-5-6-17-7-9-18(10-8-17)11-12-20-16-19-13-14-21(29-15-4-2)24(27)22(19)25(28)23(20)26/h13-14,16-18H,3-12,15H2,1-2H3
InChIKeyQEVZNSQCUZPYDU-UHFFFAOYSA-N
XLogP7.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,2,8-trifluoro-7-methyl-3-[2-(4-methylcyclohexyl)ethyl]naphthalene
CID 59711169
1-[2-(4-decylcyclohexyl)ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene
CID 59874056
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene
CID 67896108
3-[4-(4-butylcyclohexyl)phenyl]-7-ethoxy-1,2,8-trifluoronaphthalene
CID 101366813
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzene
CID 67896160
3,4,5-trifluoro-6-propoxynaphthalen-2-ol
CID 46221563
2,3-difluoro-1-[3-(4-pentylcyclohexyl)prop-2-enoxy]-4-propoxybenzene
CID 57031515
1-butoxy-4-[4-[2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2,3-difluorobenzene
CID 89429702
1-butoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]ethyl]benzene
CID 154607428
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene
CID 134358699
3,4,5,6-tetrafluoro-2-(2-methoxyethyl)-7-propoxyphenanthrene
CID 90128808
2,3-difluoro-1-hexoxy-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 19103474

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-butylcyclohexyl)ethyl]-1,2,8-trifluoro-7-propoxynaphthalene?
The IUPAC name of 3-[2-(4-butylcyclohexyl)ethyl]-1,2,8-trifluoro-7-propoxynaphthalene (CID 58675802) is 3-[2-(4-butylcyclohexyl)ethyl]-1,2,8-trifluoro-7-propoxynaphthalene.
What is the SMILES notation for 3-[2-(4-butylcyclohexyl)ethyl]-1,2,8-trifluoro-7-propoxynaphthalene?
The canonical SMILES for 3-[2-(4-butylcyclohexyl)ethyl]-1,2,8-trifluoro-7-propoxynaphthalene is CCCCC1CCC(CCc2cc3ccc(OCCC)c(F)c3c(F)c2F)CC1.
What is the InChIKey of 3-[2-(4-butylcyclohexyl)ethyl]-1,2,8-trifluoro-7-propoxynaphthalene?
The InChIKey is QEVZNSQCUZPYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3O/c1-3-5-6-17-7-9-18(10-8-17)11-12-20-16-19-13-14-21(29-15-4-2)24(27)22(19)25(28)23(20)26/h13-14,16-18H,3-12,15H2,1-2H3.
What are the key properties of 3-[2-(4-butylcyclohexyl)ethyl]-1,2,8-trifluoro-7-propoxynaphthalene?
3-[2-(4-butylcyclohexyl)ethyl]-1,2,8-trifluoro-7-propoxynaphthalene has a molecular weight of 406.53 g/mol, XLogP of 7.98, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-butylcyclohexyl)ethyl]-1,2,8-trifluoro-7-propoxynaphthalene is sourced from PubChem (CID 58675802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).