[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexyl]-(4-methylcyclohexyl)methanone

C30H46F6O2 — CID 140502494

IUPAC[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexyl]-(4-methylcyclohexyl)methanone
SMILESCC1CCC(C(=O)C2CCC(OC3CCC(C(C4CCC(C)CC4)(C(F)(F)F)C(F)(F)F)CC3)CC2)CC1
InChIInChI=1S/C30H46F6O2/c1-19-3-7-21(8-4-19)27(37)22-9-15-25(16-10-22)38-26-17-13-24(14-18-26)28(29(31,32)33,30(34,35)36)23-11-5-20(2)6-12-23/h19-26H,3-18H2,1-2H3
InChIKeyCIEPXVRYWGXGEW-UHFFFAOYSA-N
MW552.68 g/mol
LogP9.45
Rot. Bonds6

About [4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexyl]-(4-methylcyclohexyl)methanone

[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexyl]-(4-methylcyclohexyl)methanone (PubChem CID 140502494) has the molecular formula C30H46F6O2 and a molecular weight of 552.68 g/mol. Its IUPAC name is [4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexyl]-(4-methylcyclohexyl)methanone.

Molecular Properties

Compound Name[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexyl]-(4-methylcyclohexyl)methanone
PubChem CID140502494
Molecular FormulaC30H46F6O2
Molecular Weight552.68 g/mol
Exact Mass552.34
IUPAC Name[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexyl]-(4-methylcyclohexyl)methanone
SMILESCC1CCC(C(=O)C2CCC(OC3CCC(C(C4CCC(C)CC4)(C(F)(F)F)C(F)(F)F)CC3)CC2)CC1
InChIInChI=1S/C30H46F6O2/c1-19-3-7-21(8-4-19)27(37)22-9-15-25(16-10-22)38-26-17-13-24(14-18-26)28(29(31,32)33,30(34,35)36)23-11-5-20(2)6-12-23/h19-26H,3-18H2,1-2H3
InChIKeyCIEPXVRYWGXGEW-UHFFFAOYSA-N
XLogP9.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexyl]-(4-methylcyclohexyl)methanone?
The IUPAC name of [4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexyl]-(4-methylcyclohexyl)methanone (CID 140502494) is [4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexyl]-(4-methylcyclohexyl)methanone.
What is the SMILES notation for [4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexyl]-(4-methylcyclohexyl)methanone?
The canonical SMILES for [4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexyl]-(4-methylcyclohexyl)methanone is CC1CCC(C(=O)C2CCC(OC3CCC(C(C4CCC(C)CC4)(C(F)(F)F)C(F)(F)F)CC3)CC2)CC1.
What is the InChIKey of [4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexyl]-(4-methylcyclohexyl)methanone?
The InChIKey is CIEPXVRYWGXGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46F6O2/c1-19-3-7-21(8-4-19)27(37)22-9-15-25(16-10-22)38-26-17-13-24(14-18-26)28(29(31,32)33,30(34,35)36)23-11-5-20(2)6-12-23/h19-26H,3-18H2,1-2H3.
What are the key properties of [4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexyl]-(4-methylcyclohexyl)methanone?
[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexyl]-(4-methylcyclohexyl)methanone has a molecular weight of 552.68 g/mol, XLogP of 9.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexyl]-(4-methylcyclohexyl)methanone is sourced from PubChem (CID 140502494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).