1-(4-butoxycyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane

C36H63F3O — CID 90437156

IUPAC1-(4-butoxycyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane
SMILESCCCCCCC1CCC(C2CCC(CCC3CCC(C4CCC(OCCCC)CC4)C(F)C3F)CC2)C(F)C1
InChIInChI=1S/C36H63F3O/c1-3-5-7-8-9-27-13-22-32(34(37)25-27)28-14-10-26(11-15-28)12-16-30-19-23-33(36(39)35(30)38)29-17-20-31(21-18-29)40-24-6-4-2/h26-36H,3-25H2,1-2H3
InChIKeyMRXHJJZKCSQFBG-UHFFFAOYSA-N
MW568.89 g/mol
LogP11.38
Rot. Bonds14

About 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane

1-(4-butoxycyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane (PubChem CID 90437156) has the molecular formula C36H63F3O and a molecular weight of 568.89 g/mol. Its IUPAC name is 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane.

Molecular Properties

Compound Name1-(4-butoxycyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane
PubChem CID90437156
Molecular FormulaC36H63F3O
Molecular Weight568.89 g/mol
Exact Mass568.48
IUPAC Name1-(4-butoxycyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane
SMILESCCCCCCC1CCC(C2CCC(CCC3CCC(C4CCC(OCCCC)CC4)C(F)C3F)CC2)C(F)C1
InChIInChI=1S/C36H63F3O/c1-3-5-7-8-9-27-13-22-32(34(37)25-27)28-14-10-26(11-15-28)12-16-30-19-23-33(36(39)35(30)38)29-17-20-31(21-18-29)40-24-6-4-2/h26-36H,3-25H2,1-2H3
InChIKeyMRXHJJZKCSQFBG-UHFFFAOYSA-N
XLogP11.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.89
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-hexylcyclohexyl)cyclohexyl]ethyl]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-(4-butoxycyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane?
The IUPAC name of 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane (CID 90437156) is 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane.
What is the SMILES notation for 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane?
The canonical SMILES for 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane is CCCCCCC1CCC(C2CCC(CCC3CCC(C4CCC(OCCCC)CC4)C(F)C3F)CC2)C(F)C1.
What is the InChIKey of 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane?
The InChIKey is MRXHJJZKCSQFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H63F3O/c1-3-5-7-8-9-27-13-22-32(34(37)25-27)28-14-10-26(11-15-28)12-16-30-19-23-33(36(39)35(30)38)29-17-20-31(21-18-29)40-24-6-4-2/h26-36H,3-25H2,1-2H3.
What are the key properties of 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane?
1-(4-butoxycyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane has a molecular weight of 568.89 g/mol, XLogP of 11.38, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane is sourced from PubChem (CID 90437156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).