2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C26H36F4 — CID 139867569

IUPAC2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCC1CCC2CC(C3CCC(c4ccc(C(F)(F)F)c(F)c4)CC3)CCC2C1
InChIInChI=1S/C26H36F4/c1-2-3-17-4-5-22-15-21(11-10-20(22)14-17)18-6-8-19(9-7-18)23-12-13-24(25(27)16-23)26(28,29)30/h12-13,16-22H,2-11,14-15H2,1H3
InChIKeyRXDPMVXHWMLKMI-UHFFFAOYSA-N
MW424.57 g/mol
LogP8.75
Rot. Bonds4

About 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139867569) has the molecular formula C26H36F4 and a molecular weight of 424.57 g/mol. Its IUPAC name is 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139867569
Molecular FormulaC26H36F4
Molecular Weight424.57 g/mol
Exact Mass424.28
IUPAC Name2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCC1CCC2CC(C3CCC(c4ccc(C(F)(F)F)c(F)c4)CC3)CCC2C1
InChIInChI=1S/C26H36F4/c1-2-3-17-4-5-22-15-21(11-10-20(22)14-17)18-6-8-19(9-7-18)23-12-13-24(25(27)16-23)26(28,29)30/h12-13,16-22H,2-11,14-15H2,1H3
InChIKeyRXDPMVXHWMLKMI-UHFFFAOYSA-N
XLogP8.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 22044576
2-(3,4-difluorophenyl)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;molecular hydrogen
CID 159397311
2-fluoro-4-[4-[4-(4-methylpentyl)cyclohexyl]cyclohexyl]-1-(trifluoromethyl)benzene
CID 19702487
2-(4-ethoxycyclohexyl)-6-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870302
(2R,4aR,8aR)-2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809409
1-ethyl-2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 14693031
2-(3-fluoro-4-propylphenyl)-6-[2-(4-propylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837027
6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluoro-2-(trifluoromethyl)naphthalene
CID 20808471
2-ethyl-6-[4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384116
(2R,4aR,8aR)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809342
2-fluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-(4-propylcyclohexyl)benzene
CID 122642799
1-fluoro-2-(trifluoromethyl)-4-[4-(4-undecylcyclohexyl)cyclohexyl]benzene
CID 139763396

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139867569) is 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCC1CCC2CC(C3CCC(c4ccc(C(F)(F)F)c(F)c4)CC3)CCC2C1.
What is the InChIKey of 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is RXDPMVXHWMLKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F4/c1-2-3-17-4-5-22-15-21(11-10-20(22)14-17)18-6-8-19(9-7-18)23-12-13-24(25(27)16-23)26(28,29)30/h12-13,16-22H,2-11,14-15H2,1H3.
What are the key properties of 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 424.57 g/mol, XLogP of 8.75, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139867569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).