(2,3,4,5,6-pentafluorophenyl) 3-fluorocyclohexane-1-carboxylate

C13H10F6O2 — CID 22123765

IUPAC(2,3,4,5,6-pentafluorophenyl) 3-fluorocyclohexane-1-carboxylate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)C1CCCC(F)C1
InChIInChI=1S/C13H10F6O2/c14-6-3-1-2-5(4-6)13(20)21-12-10(18)8(16)7(15)9(17)11(12)19/h5-6H,1-4H2
InChIKeyFMXDLKNRDGDMHY-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.82
Rot. Bonds2

About (2,3,4,5,6-pentafluorophenyl) 3-fluorocyclohexane-1-carboxylate

(2,3,4,5,6-pentafluorophenyl) 3-fluorocyclohexane-1-carboxylate (PubChem CID 22123765) has the molecular formula C13H10F6O2 and a molecular weight of 312.21 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-fluorocyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3-fluorocyclohexane-1-carboxylate
PubChem CID22123765
Molecular FormulaC13H10F6O2
Molecular Weight312.21 g/mol
Exact Mass312.06
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-fluorocyclohexane-1-carboxylate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)C1CCCC(F)C1
InChIInChI=1S/C13H10F6O2/c14-6-3-1-2-5(4-6)13(20)21-12-10(18)8(16)7(15)9(17)11(12)19/h5-6H,1-4H2
InChIKeyFMXDLKNRDGDMHY-UHFFFAOYSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-fluorocyclohexane-1-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-fluorocyclohexane-1-carboxylate (CID 22123765) is (2,3,4,5,6-pentafluorophenyl) 3-fluorocyclohexane-1-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-fluorocyclohexane-1-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-fluorocyclohexane-1-carboxylate is O=C(Oc1c(F)c(F)c(F)c(F)c1F)C1CCCC(F)C1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-fluorocyclohexane-1-carboxylate?
The InChIKey is FMXDLKNRDGDMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F6O2/c14-6-3-1-2-5(4-6)13(20)21-12-10(18)8(16)7(15)9(17)11(12)19/h5-6H,1-4H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-fluorocyclohexane-1-carboxylate?
(2,3,4,5,6-pentafluorophenyl) 3-fluorocyclohexane-1-carboxylate has a molecular weight of 312.21 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 3-fluorocyclohexane-1-carboxylate is sourced from PubChem (CID 22123765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).