[4-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]cyclohexyl] (2S)-2-fluorobutanoate

C20H32F2O4 — CID 56619401

IUPAC[4-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]cyclohexyl] (2S)-2-fluorobutanoate
SMILESCC[C@H](F)C(=O)OC1CCC(C2CCC(OC(=O)[C@@H](F)CC)CC2)CC1
InChIInChI=1S/C20H32F2O4/c1-3-17(21)19(23)25-15-9-5-13(6-10-15)14-7-11-16(12-8-14)26-20(24)18(22)4-2/h13-18H,3-12H2,1-2H3/t13?,14?,15?,16?,17-,18-/m0/s1
InChIKeyZSBHWGMYAXOJIQ-WAVVFAHFSA-N
MW374.47 g/mol
LogP4.69
Rot. Bonds7

About [4-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]cyclohexyl] (2S)-2-fluorobutanoate

[4-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]cyclohexyl] (2S)-2-fluorobutanoate (PubChem CID 56619401) has the molecular formula C20H32F2O4 and a molecular weight of 374.47 g/mol. Its IUPAC name is [4-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]cyclohexyl] (2S)-2-fluorobutanoate.

Molecular Properties

Compound Name[4-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]cyclohexyl] (2S)-2-fluorobutanoate
PubChem CID56619401
Molecular FormulaC20H32F2O4
Molecular Weight374.47 g/mol
Exact Mass374.23
IUPAC Name[4-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]cyclohexyl] (2S)-2-fluorobutanoate
SMILESCC[C@H](F)C(=O)OC1CCC(C2CCC(OC(=O)[C@@H](F)CC)CC2)CC1
InChIInChI=1S/C20H32F2O4/c1-3-17(21)19(23)25-15-9-5-13(6-10-15)14-7-11-16(12-8-14)26-20(24)18(22)4-2/h13-18H,3-12H2,1-2H3/t13?,14?,15?,16?,17-,18-/m0/s1
InChIKeyZSBHWGMYAXOJIQ-WAVVFAHFSA-N
XLogP4.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]cyclohexyl] (2S)-2-fluorobutanoate?
The IUPAC name of [4-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]cyclohexyl] (2S)-2-fluorobutanoate (CID 56619401) is [4-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]cyclohexyl] (2S)-2-fluorobutanoate.
What is the SMILES notation for [4-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]cyclohexyl] (2S)-2-fluorobutanoate?
The canonical SMILES for [4-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]cyclohexyl] (2S)-2-fluorobutanoate is CC[C@H](F)C(=O)OC1CCC(C2CCC(OC(=O)[C@@H](F)CC)CC2)CC1.
What is the InChIKey of [4-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]cyclohexyl] (2S)-2-fluorobutanoate?
The InChIKey is ZSBHWGMYAXOJIQ-WAVVFAHFSA-N. The full InChI is InChI=1S/C20H32F2O4/c1-3-17(21)19(23)25-15-9-5-13(6-10-15)14-7-11-16(12-8-14)26-20(24)18(22)4-2/h13-18H,3-12H2,1-2H3/t13?,14?,15?,16?,17-,18-/m0/s1.
What are the key properties of [4-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]cyclohexyl] (2S)-2-fluorobutanoate?
[4-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]cyclohexyl] (2S)-2-fluorobutanoate has a molecular weight of 374.47 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]cyclohexyl] (2S)-2-fluorobutanoate is sourced from PubChem (CID 56619401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).