7-butoxy-1,2,8-trifluoro-3-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C27H47F3O — CID 140675469

IUPAC7-butoxy-1,2,8-trifluoro-3-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCC1CCC(CCC2CC3CCC(OCCCC)C(F)C3C(F)C2F)CC1
InChIInChI=1S/C27H47F3O/c1-3-5-7-8-19-9-11-20(12-10-19)13-14-22-18-21-15-16-23(31-17-6-4-2)26(29)24(21)27(30)25(22)28/h19-27H,3-18H2,1-2H3
InChIKeyRLUXMDGAJYKAQQ-UHFFFAOYSA-N
MW444.67 g/mol
LogP8.40
Rot. Bonds11

About 7-butoxy-1,2,8-trifluoro-3-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

7-butoxy-1,2,8-trifluoro-3-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 140675469) has the molecular formula C27H47F3O and a molecular weight of 444.67 g/mol. Its IUPAC name is 7-butoxy-1,2,8-trifluoro-3-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name7-butoxy-1,2,8-trifluoro-3-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID140675469
Molecular FormulaC27H47F3O
Molecular Weight444.67 g/mol
Exact Mass444.36
IUPAC Name7-butoxy-1,2,8-trifluoro-3-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCC1CCC(CCC2CC3CCC(OCCCC)C(F)C3C(F)C2F)CC1
InChIInChI=1S/C27H47F3O/c1-3-5-7-8-19-9-11-20(12-10-19)13-14-22-18-21-15-16-23(31-17-6-4-2)26(29)24(21)27(30)25(22)28/h19-27H,3-18H2,1-2H3
InChIKeyRLUXMDGAJYKAQQ-UHFFFAOYSA-N
XLogP8.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.67
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-butoxy-1,2,8-trifluoro-3-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene with MolForge

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Related Compounds

1-ethoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane
CID 140565843
1-butoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane
CID 140626220
1-pentyl-4-[3-[4-(4-propylcyclohexyl)cyclohexyl]oxypropyl]cyclohexane
CID 19739113
(2S)-1-[4-[2-(2,3-difluoro-4-methylcyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane
CID 90437368
1-[2-[4-(4-ethyl-2-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane
CID 90437161
1-butoxy-2,3-difluoro-4-[(4-methylcyclohexyl)methoxy]cyclohexane
CID 130256718
1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorocyclohexane
CID 140565841
(3S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane
CID 90437163
1-ethoxy-2,3-difluoro-4-(3-fluoro-4-pentoxycyclohexyl)cyclohexane
CID 118181725
1-hexyl-4-(4-propylcyclohexyl)cyclohexane
CID 19850461
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464

Frequently Asked Questions

What is the IUPAC name of 7-butoxy-1,2,8-trifluoro-3-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 7-butoxy-1,2,8-trifluoro-3-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 140675469) is 7-butoxy-1,2,8-trifluoro-3-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 7-butoxy-1,2,8-trifluoro-3-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 7-butoxy-1,2,8-trifluoro-3-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCCC1CCC(CCC2CC3CCC(OCCCC)C(F)C3C(F)C2F)CC1.
What is the InChIKey of 7-butoxy-1,2,8-trifluoro-3-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is RLUXMDGAJYKAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47F3O/c1-3-5-7-8-19-9-11-20(12-10-19)13-14-22-18-21-15-16-23(31-17-6-4-2)26(29)24(21)27(30)25(22)28/h19-27H,3-18H2,1-2H3.
What are the key properties of 7-butoxy-1,2,8-trifluoro-3-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
7-butoxy-1,2,8-trifluoro-3-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 444.67 g/mol, XLogP of 8.40, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-1,2,8-trifluoro-3-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 140675469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).