1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(1-methoxyethoxy)cyclohexyl]phenyl]benzene

C24H26F6O3 — CID 22080163

IUPAC1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(1-methoxyethoxy)cyclohexyl]phenyl]benzene
SMILESCOC(C)OC1CCC(c2ccc(-c3ccc(OC(F)(F)C(F)C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C24H26F6O3/c1-15(31-2)32-20-11-7-18(8-12-20)16-3-5-17(6-4-16)19-9-13-21(14-10-19)33-24(29,30)22(25)23(26,27)28/h3-6,9-10,13-15,18,20,22H,7-8,11-12H2,1-2H3
InChIKeySQRMKZXKNXISCU-UHFFFAOYSA-N
MW476.46 g/mol
LogP7.26
Rot. Bonds8

About 1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(1-methoxyethoxy)cyclohexyl]phenyl]benzene

1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(1-methoxyethoxy)cyclohexyl]phenyl]benzene (PubChem CID 22080163) has the molecular formula C24H26F6O3 and a molecular weight of 476.46 g/mol. Its IUPAC name is 1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(1-methoxyethoxy)cyclohexyl]phenyl]benzene.

Molecular Properties

Compound Name1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(1-methoxyethoxy)cyclohexyl]phenyl]benzene
PubChem CID22080163
Molecular FormulaC24H26F6O3
Molecular Weight476.46 g/mol
Exact Mass476.18
IUPAC Name1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(1-methoxyethoxy)cyclohexyl]phenyl]benzene
SMILESCOC(C)OC1CCC(c2ccc(-c3ccc(OC(F)(F)C(F)C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C24H26F6O3/c1-15(31-2)32-20-11-7-18(8-12-20)16-3-5-17(6-4-16)19-9-13-21(14-10-19)33-24(29,30)22(25)23(26,27)28/h3-6,9-10,13-15,18,20,22H,7-8,11-12H2,1-2H3
InChIKeySQRMKZXKNXISCU-UHFFFAOYSA-N
XLogP7.26
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.46
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(1-methoxyethoxy)cyclohexyl]phenyl]benzene?
The IUPAC name of 1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(1-methoxyethoxy)cyclohexyl]phenyl]benzene (CID 22080163) is 1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(1-methoxyethoxy)cyclohexyl]phenyl]benzene.
What is the SMILES notation for 1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(1-methoxyethoxy)cyclohexyl]phenyl]benzene?
The canonical SMILES for 1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(1-methoxyethoxy)cyclohexyl]phenyl]benzene is COC(C)OC1CCC(c2ccc(-c3ccc(OC(F)(F)C(F)C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of 1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(1-methoxyethoxy)cyclohexyl]phenyl]benzene?
The InChIKey is SQRMKZXKNXISCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6O3/c1-15(31-2)32-20-11-7-18(8-12-20)16-3-5-17(6-4-16)19-9-13-21(14-10-19)33-24(29,30)22(25)23(26,27)28/h3-6,9-10,13-15,18,20,22H,7-8,11-12H2,1-2H3.
What are the key properties of 1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(1-methoxyethoxy)cyclohexyl]phenyl]benzene?
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(1-methoxyethoxy)cyclohexyl]phenyl]benzene has a molecular weight of 476.46 g/mol, XLogP of 7.26, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(1-methoxyethoxy)cyclohexyl]phenyl]benzene is sourced from PubChem (CID 22080163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).