1,2,3-trifluoro-6-[6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene

C27H33F3 — CID 139867617

IUPAC1,2,3-trifluoro-6-[6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene
SMILESCC1CCC(C2CCC3CC(c4ccc5c(F)c(F)c(F)cc5c4)CCC3C2)CC1
InChIInChI=1S/C27H33F3/c1-16-2-4-17(5-3-16)18-6-7-20-13-21(9-8-19(20)12-18)22-10-11-24-23(14-22)15-25(28)27(30)26(24)29/h10-11,14-21H,2-9,12-13H2,1H3
InChIKeyMIXJJHJFQSCFDR-UHFFFAOYSA-N
MW414.56 g/mol
LogP8.38
Rot. Bonds2

About 1,2,3-trifluoro-6-[6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene

1,2,3-trifluoro-6-[6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene (PubChem CID 139867617) has the molecular formula C27H33F3 and a molecular weight of 414.56 g/mol. Its IUPAC name is 1,2,3-trifluoro-6-[6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene.

Molecular Properties

Compound Name1,2,3-trifluoro-6-[6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene
PubChem CID139867617
Molecular FormulaC27H33F3
Molecular Weight414.56 g/mol
Exact Mass414.25
IUPAC Name1,2,3-trifluoro-6-[6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene
SMILESCC1CCC(C2CCC3CC(c4ccc5c(F)c(F)c(F)cc5c4)CCC3C2)CC1
InChIInChI=1S/C27H33F3/c1-16-2-4-17(5-3-16)18-6-7-20-13-21(9-8-19(20)12-18)22-10-11-24-23(14-22)15-25(28)27(30)26(24)29/h10-11,14-21H,2-9,12-13H2,1H3
InChIKeyMIXJJHJFQSCFDR-UHFFFAOYSA-N
XLogP8.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.56
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-6-[6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene?
The IUPAC name of 1,2,3-trifluoro-6-[6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene (CID 139867617) is 1,2,3-trifluoro-6-[6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene.
What is the SMILES notation for 1,2,3-trifluoro-6-[6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene?
The canonical SMILES for 1,2,3-trifluoro-6-[6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene is CC1CCC(C2CCC3CC(c4ccc5c(F)c(F)c(F)cc5c4)CCC3C2)CC1.
What is the InChIKey of 1,2,3-trifluoro-6-[6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene?
The InChIKey is MIXJJHJFQSCFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3/c1-16-2-4-17(5-3-16)18-6-7-20-13-21(9-8-19(20)12-18)22-10-11-24-23(14-22)15-25(28)27(30)26(24)29/h10-11,14-21H,2-9,12-13H2,1H3.
What are the key properties of 1,2,3-trifluoro-6-[6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene?
1,2,3-trifluoro-6-[6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene has a molecular weight of 414.56 g/mol, XLogP of 8.38, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-6-[6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene is sourced from PubChem (CID 139867617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).