[1-[3-bromo-4-[1-(3-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 3-fluorobutanoate

C26H35BrF2O4 — CID 57105290

IUPAC[1-[3-bromo-4-[1-(3-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 3-fluorobutanoate
SMILESCC(F)CC(=O)OC1(c2ccc(C3(OC(=O)CC(C)F)CCCCC3)c(Br)c2)CCCCC1
InChIInChI=1S/C26H35BrF2O4/c1-18(28)15-23(30)32-25(11-5-3-6-12-25)20-9-10-21(22(27)17-20)26(13-7-4-8-14-26)33-24(31)16-19(2)29/h9-10,17-19H,3-8,11-16H2,1-2H3
InChIKeyVYYTVZYUFHYRLU-UHFFFAOYSA-N
MW529.46 g/mol
LogP7.35
Rot. Bonds8

About [1-[3-bromo-4-[1-(3-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 3-fluorobutanoate

[1-[3-bromo-4-[1-(3-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 3-fluorobutanoate (PubChem CID 57105290) has the molecular formula C26H35BrF2O4 and a molecular weight of 529.46 g/mol. Its IUPAC name is [1-[3-bromo-4-[1-(3-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 3-fluorobutanoate.

Molecular Properties

Compound Name[1-[3-bromo-4-[1-(3-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 3-fluorobutanoate
PubChem CID57105290
Molecular FormulaC26H35BrF2O4
Molecular Weight529.46 g/mol
Exact Mass528.17
IUPAC Name[1-[3-bromo-4-[1-(3-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 3-fluorobutanoate
SMILESCC(F)CC(=O)OC1(c2ccc(C3(OC(=O)CC(C)F)CCCCC3)c(Br)c2)CCCCC1
InChIInChI=1S/C26H35BrF2O4/c1-18(28)15-23(30)32-25(11-5-3-6-12-25)20-9-10-21(22(27)17-20)26(13-7-4-8-14-26)33-24(31)16-19(2)29/h9-10,17-19H,3-8,11-16H2,1-2H3
InChIKeyVYYTVZYUFHYRLU-UHFFFAOYSA-N
XLogP7.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.46
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[3-bromo-4-[1-(3-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 3-fluorobutanoate?
The IUPAC name of [1-[3-bromo-4-[1-(3-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 3-fluorobutanoate (CID 57105290) is [1-[3-bromo-4-[1-(3-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 3-fluorobutanoate.
What is the SMILES notation for [1-[3-bromo-4-[1-(3-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 3-fluorobutanoate?
The canonical SMILES for [1-[3-bromo-4-[1-(3-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 3-fluorobutanoate is CC(F)CC(=O)OC1(c2ccc(C3(OC(=O)CC(C)F)CCCCC3)c(Br)c2)CCCCC1.
What is the InChIKey of [1-[3-bromo-4-[1-(3-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 3-fluorobutanoate?
The InChIKey is VYYTVZYUFHYRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BrF2O4/c1-18(28)15-23(30)32-25(11-5-3-6-12-25)20-9-10-21(22(27)17-20)26(13-7-4-8-14-26)33-24(31)16-19(2)29/h9-10,17-19H,3-8,11-16H2,1-2H3.
What are the key properties of [1-[3-bromo-4-[1-(3-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 3-fluorobutanoate?
[1-[3-bromo-4-[1-(3-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 3-fluorobutanoate has a molecular weight of 529.46 g/mol, XLogP of 7.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-bromo-4-[1-(3-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 3-fluorobutanoate is sourced from PubChem (CID 57105290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).