1-[1-[4-(4-butyl-2-fluorocyclohexyl)cyclohexyl]oxypropyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane

C34H59F3O — CID 90437095

IUPAC1-[1-[4-(4-butyl-2-fluorocyclohexyl)cyclohexyl]oxypropyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane
SMILESCCCCC1CCC(C2CCC(OC(CC)C3CCC(C4CCC(CCC)CC4)C(F)C3F)CC2)C(F)C1
InChIInChI=1S/C34H59F3O/c1-4-7-9-24-12-19-28(31(35)22-24)25-15-17-27(18-16-25)38-32(6-3)30-21-20-29(33(36)34(30)37)26-13-10-23(8-5-2)11-14-26/h23-34H,4-22H2,1-3H3
InChIKeyABLACNUJLDVMJL-UHFFFAOYSA-N
MW540.84 g/mol
LogP10.59
Rot. Bonds11

About 1-[1-[4-(4-butyl-2-fluorocyclohexyl)cyclohexyl]oxypropyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane

1-[1-[4-(4-butyl-2-fluorocyclohexyl)cyclohexyl]oxypropyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane (PubChem CID 90437095) has the molecular formula C34H59F3O and a molecular weight of 540.84 g/mol. Its IUPAC name is 1-[1-[4-(4-butyl-2-fluorocyclohexyl)cyclohexyl]oxypropyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-[1-[4-(4-butyl-2-fluorocyclohexyl)cyclohexyl]oxypropyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane
PubChem CID90437095
Molecular FormulaC34H59F3O
Molecular Weight540.84 g/mol
Exact Mass540.45
IUPAC Name1-[1-[4-(4-butyl-2-fluorocyclohexyl)cyclohexyl]oxypropyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane
SMILESCCCCC1CCC(C2CCC(OC(CC)C3CCC(C4CCC(CCC)CC4)C(F)C3F)CC2)C(F)C1
InChIInChI=1S/C34H59F3O/c1-4-7-9-24-12-19-28(31(35)22-24)25-15-17-27(18-16-25)38-32(6-3)30-21-20-29(33(36)34(30)37)26-13-10-23(8-5-2)11-14-26/h23-34H,4-22H2,1-3H3
InChIKeyABLACNUJLDVMJL-UHFFFAOYSA-N
XLogP10.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.84
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[1-[4-(4-butyl-2-fluorocyclohexyl)cyclohexyl]oxypropyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane with MolForge

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Related Compounds

1-[(4-Pentylcyclohexoxy)methyl]-4-(4-propylcyclohexyl)cyclohexane
CID 22886322
(trans,trans)-4-Propyl-4a(2)-[[(trans-4-propylcyclohexyl)oxy]methyl]-1,1a(2)-bicyclohexyl
CID 22886327
1-Ethoxy-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane
CID 57298880
1-Ethoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane
CID 118971049
1-(1,1,2,2,2-Pentafluoroethoxy)-4-(4-propylcyclohexyl)cyclohexane
CID 11198653
1-Propyl-4-[4-(1,2,2,2-tetrafluoroethoxy)cyclohexyl]cyclohexane
CID 15218814
1-Ethoxy-4-[4-(2-fluoroethyl)cyclohexyl]cyclohexane
CID 18344108
1-Nonoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
CID 19026510
1-Propoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
CID 19026514
1-Ethoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
CID 19026535
1-Octoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane
CID 19026562
1-Pentoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane
CID 19026563

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(4-butyl-2-fluorocyclohexyl)cyclohexyl]oxypropyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane?
The IUPAC name of 1-[1-[4-(4-butyl-2-fluorocyclohexyl)cyclohexyl]oxypropyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane (CID 90437095) is 1-[1-[4-(4-butyl-2-fluorocyclohexyl)cyclohexyl]oxypropyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-[1-[4-(4-butyl-2-fluorocyclohexyl)cyclohexyl]oxypropyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane?
The canonical SMILES for 1-[1-[4-(4-butyl-2-fluorocyclohexyl)cyclohexyl]oxypropyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane is CCCCC1CCC(C2CCC(OC(CC)C3CCC(C4CCC(CCC)CC4)C(F)C3F)CC2)C(F)C1.
What is the InChIKey of 1-[1-[4-(4-butyl-2-fluorocyclohexyl)cyclohexyl]oxypropyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane?
The InChIKey is ABLACNUJLDVMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H59F3O/c1-4-7-9-24-12-19-28(31(35)22-24)25-15-17-27(18-16-25)38-32(6-3)30-21-20-29(33(36)34(30)37)26-13-10-23(8-5-2)11-14-26/h23-34H,4-22H2,1-3H3.
What are the key properties of 1-[1-[4-(4-butyl-2-fluorocyclohexyl)cyclohexyl]oxypropyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane?
1-[1-[4-(4-butyl-2-fluorocyclohexyl)cyclohexyl]oxypropyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane has a molecular weight of 540.84 g/mol, XLogP of 10.59, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(4-butyl-2-fluorocyclohexyl)cyclohexyl]oxypropyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane is sourced from PubChem (CID 90437095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).