(2,3,4,5,6-pentafluorophenyl)methyl pentanoate

C12H11F5O2 — CID 14205589

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl pentanoate
SMILESCCCCC(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H11F5O2/c1-2-3-4-7(18)19-5-6-8(13)10(15)12(17)11(16)9(6)14/h2-5H2,1H3
InChIKeyDHKYWKIUPREGOX-UHFFFAOYSA-N
MW282.21 g/mol
LogP3.62
Rot. Bonds5

About (2,3,4,5,6-pentafluorophenyl)methyl pentanoate

(2,3,4,5,6-pentafluorophenyl)methyl pentanoate (PubChem CID 14205589) has the molecular formula C12H11F5O2 and a molecular weight of 282.21 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl pentanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl pentanoate
PubChem CID14205589
Molecular FormulaC12H11F5O2
Molecular Weight282.21 g/mol
Exact Mass282.07
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl pentanoate
SMILESCCCCC(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H11F5O2/c1-2-3-4-7(18)19-5-6-8(13)10(15)12(17)11(16)9(6)14/h2-5H2,1H3
InChIKeyDHKYWKIUPREGOX-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.21
LogP ≤ 53.62
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'}

Analyze (2,3,4,5,6-pentafluorophenyl)methyl pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl pentanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl pentanoate (CID 14205589) is (2,3,4,5,6-pentafluorophenyl)methyl pentanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl pentanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl pentanoate is CCCCC(=O)OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl pentanoate?
The InChIKey is DHKYWKIUPREGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5O2/c1-2-3-4-7(18)19-5-6-8(13)10(15)12(17)11(16)9(6)14/h2-5H2,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl pentanoate?
(2,3,4,5,6-pentafluorophenyl)methyl pentanoate has a molecular weight of 282.21 g/mol, XLogP of 3.62, 5 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)methyl pentanoate is sourced from PubChem (CID 14205589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).