(2,3,4,5,6-pentafluorophenyl) 4-fluoroheptanoate

C13H12F6O2 — CID 142638644

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-fluoroheptanoate
SMILESCCCC(F)CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H12F6O2/c1-2-3-6(14)4-5-7(20)21-13-11(18)9(16)8(15)10(17)12(13)19/h6H,2-5H2,1H3
InChIKeyBSLVAYSZXNINHD-UHFFFAOYSA-N
MW314.23 g/mol
LogP4.21
Rot. Bonds6

About (2,3,4,5,6-pentafluorophenyl) 4-fluoroheptanoate

(2,3,4,5,6-pentafluorophenyl) 4-fluoroheptanoate (PubChem CID 142638644) has the molecular formula C13H12F6O2 and a molecular weight of 314.23 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-fluoroheptanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-fluoroheptanoate
PubChem CID142638644
Molecular FormulaC13H12F6O2
Molecular Weight314.23 g/mol
Exact Mass314.07
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-fluoroheptanoate
SMILESCCCC(F)CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H12F6O2/c1-2-3-6(14)4-5-7(20)21-13-11(18)9(16)8(15)10(17)12(13)19/h6H,2-5H2,1H3
InChIKeyBSLVAYSZXNINHD-UHFFFAOYSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 54.21
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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Related Compounds

bis(2,3,4,5,6-pentafluorophenyl) nonanedioate
CID 14938956
bis(2,3,4,5,6-pentafluorophenyl) 2-propylpropanedioate
CID 130210024
(2,3,4,5,6-pentafluorophenyl) 8-methylnonanoate
CID 147633701
(2,3,4,5,6-pentafluorophenyl) 3-[bis[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl]amino]propanoate
CID 90041039
(2,3,4,5,6-pentafluorophenyl) 8-oxononanoate
CID 157482540
sodium 4-fluoroheptanoate
CID 101279242
5-O-(2,3,4,5,6-pentafluorophenyl) 1-O-tridecyl pentanedioate
CID 91705769
1-O-dodecyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate
CID 91729627
(2,3,4,5,6-pentafluorophenyl) 4-propan-2-yloxybutanoate
CID 121263395
1-O-[4-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butanoyl]oxybut-2-enyl] 4-O-(2,3,4,5,6-pentafluorophenyl) butanedioate
CID 123677913
1-O-(4-methylpentyl) 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate
CID 91729629
1-O-tert-butyl 5-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-(hexadecanoylamino)pentanedioate
CID 177324908

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-fluoroheptanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-fluoroheptanoate (CID 142638644) is (2,3,4,5,6-pentafluorophenyl) 4-fluoroheptanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-fluoroheptanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-fluoroheptanoate is CCCC(F)CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-fluoroheptanoate?
The InChIKey is BSLVAYSZXNINHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F6O2/c1-2-3-6(14)4-5-7(20)21-13-11(18)9(16)8(15)10(17)12(13)19/h6H,2-5H2,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-fluoroheptanoate?
(2,3,4,5,6-pentafluorophenyl) 4-fluoroheptanoate has a molecular weight of 314.23 g/mol, XLogP of 4.21, 6 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) 4-fluoroheptanoate is sourced from PubChem (CID 142638644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).