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

C10H7F5O2 — CID 2775938

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl propanoate
SMILESCCC(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H7F5O2/c1-2-5(16)17-3-4-6(11)8(13)10(15)9(14)7(4)12/h2-3H2,1H3
InChIKeyOSTITJFUUAETGN-UHFFFAOYSA-N
MW254.15 g/mol
LogP2.84
Rot. Bonds3

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

(2,3,4,5,6-pentafluorophenyl)methyl propanoate (PubChem CID 2775938) has the molecular formula C10H7F5O2 and a molecular weight of 254.15 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl propanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl propanoate
PubChem CID2775938
Molecular FormulaC10H7F5O2
Molecular Weight254.15 g/mol
Exact Mass254.04
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl propanoate
SMILESCCC(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H7F5O2/c1-2-5(16)17-3-4-6(11)8(13)10(15)9(14)7(4)12/h2-3H2,1H3
InChIKeyOSTITJFUUAETGN-UHFFFAOYSA-N
XLogP2.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.15
LogP ≤ 52.84
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'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl propanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl propanoate (CID 2775938) is (2,3,4,5,6-pentafluorophenyl)methyl propanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl propanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl propanoate is CCC(=O)OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl propanoate?
The InChIKey is OSTITJFUUAETGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F5O2/c1-2-5(16)17-3-4-6(11)8(13)10(15)9(14)7(4)12/h2-3H2,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl propanoate?
(2,3,4,5,6-pentafluorophenyl)methyl propanoate has a molecular weight of 254.15 g/mol, XLogP of 2.84, 3 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 propanoate is sourced from PubChem (CID 2775938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).