[4-[3-fluoro-4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate

C26H35F3O4 — CID 18960167

IUPAC[4-[3-fluoro-4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate
SMILESCCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CC)CC3)c(F)c2)CC1
InChIInChI=1S/C26H35F3O4/c1-3-22(27)25(30)32-19-10-5-16(6-11-19)18-9-14-21(24(29)15-18)17-7-12-20(13-8-17)33-26(31)23(28)4-2/h9,14-17,19-20,22-23H,3-8,10-13H2,1-2H3
InChIKeyPPEYAMFKCYRCNR-UHFFFAOYSA-N
MW468.56 g/mol
LogP6.46
Rot. Bonds8

About [4-[3-fluoro-4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate

[4-[3-fluoro-4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate (PubChem CID 18960167) has the molecular formula C26H35F3O4 and a molecular weight of 468.56 g/mol. Its IUPAC name is [4-[3-fluoro-4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate.

Molecular Properties

Compound Name[4-[3-fluoro-4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate
PubChem CID18960167
Molecular FormulaC26H35F3O4
Molecular Weight468.56 g/mol
Exact Mass468.25
IUPAC Name[4-[3-fluoro-4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate
SMILESCCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CC)CC3)c(F)c2)CC1
InChIInChI=1S/C26H35F3O4/c1-3-22(27)25(30)32-19-10-5-16(6-11-19)18-9-14-21(24(29)15-18)17-7-12-20(13-8-17)33-26(31)23(28)4-2/h9,14-17,19-20,22-23H,3-8,10-13H2,1-2H3
InChIKeyPPEYAMFKCYRCNR-UHFFFAOYSA-N
XLogP6.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[3-fluoro-4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate?
The IUPAC name of [4-[3-fluoro-4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate (CID 18960167) is [4-[3-fluoro-4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate.
What is the SMILES notation for [4-[3-fluoro-4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate?
The canonical SMILES for [4-[3-fluoro-4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate is CCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CC)CC3)c(F)c2)CC1.
What is the InChIKey of [4-[3-fluoro-4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate?
The InChIKey is PPEYAMFKCYRCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3O4/c1-3-22(27)25(30)32-19-10-5-16(6-11-19)18-9-14-21(24(29)15-18)17-7-12-20(13-8-17)33-26(31)23(28)4-2/h9,14-17,19-20,22-23H,3-8,10-13H2,1-2H3.
What are the key properties of [4-[3-fluoro-4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate?
[4-[3-fluoro-4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate has a molecular weight of 468.56 g/mol, XLogP of 6.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-fluoro-4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate is sourced from PubChem (CID 18960167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).