[4-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexyl] 2,2,3,3,3-pentafluoropropanoate

C12H11F10NO3 — CID 91697604

IUPAC[4-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexyl] 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(NC1CCC(OC(=O)C(F)(F)C(F)(F)F)CC1)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F10NO3/c13-9(14,11(17,18)19)7(24)23-5-1-3-6(4-2-5)26-8(25)10(15,16)12(20,21)22/h5-6H,1-4H2,(H,23,24)
InChIKeyYMGCRTNZCMEKTK-UHFFFAOYSA-N
MW407.20 g/mol
LogP3.35
Rot. Bonds4

About [4-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexyl] 2,2,3,3,3-pentafluoropropanoate

[4-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexyl] 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91697604) has the molecular formula C12H11F10NO3 and a molecular weight of 407.20 g/mol. Its IUPAC name is [4-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexyl] 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name[4-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexyl] 2,2,3,3,3-pentafluoropropanoate
PubChem CID91697604
Molecular FormulaC12H11F10NO3
Molecular Weight407.20 g/mol
Exact Mass407.06
IUPAC Name[4-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexyl] 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(NC1CCC(OC(=O)C(F)(F)C(F)(F)F)CC1)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F10NO3/c13-9(14,11(17,18)19)7(24)23-5-1-3-6(4-2-5)26-8(25)10(15,16)12(20,21)22/h5-6H,1-4H2,(H,23,24)
InChIKeyYMGCRTNZCMEKTK-UHFFFAOYSA-N
XLogP3.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.20
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexyl] 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of [4-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexyl] 2,2,3,3,3-pentafluoropropanoate (CID 91697604) is [4-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexyl] 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for [4-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexyl] 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for [4-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexyl] 2,2,3,3,3-pentafluoropropanoate is O=C(NC1CCC(OC(=O)C(F)(F)C(F)(F)F)CC1)C(F)(F)C(F)(F)F.
What is the InChIKey of [4-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexyl] 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is YMGCRTNZCMEKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F10NO3/c13-9(14,11(17,18)19)7(24)23-5-1-3-6(4-2-5)26-8(25)10(15,16)12(20,21)22/h5-6H,1-4H2,(H,23,24).
What are the key properties of [4-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexyl] 2,2,3,3,3-pentafluoropropanoate?
[4-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexyl] 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 407.20 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexyl] 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91697604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).