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

C11H9F5O2 — CID 14205588

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl butanoate
SMILESCCCC(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H9F5O2/c1-2-3-6(17)18-4-5-7(12)9(14)11(16)10(15)8(5)13/h2-4H2,1H3
InChIKeyPLDIFYFMDSLNAF-UHFFFAOYSA-N
MW268.18 g/mol
LogP3.23
Rot. Bonds4

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

(2,3,4,5,6-pentafluorophenyl)methyl butanoate (PubChem CID 14205588) has the molecular formula C11H9F5O2 and a molecular weight of 268.18 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl butanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl butanoate
PubChem CID14205588
Molecular FormulaC11H9F5O2
Molecular Weight268.18 g/mol
Exact Mass268.05
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl butanoate
SMILESCCCC(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H9F5O2/c1-2-3-6(17)18-4-5-7(12)9(14)11(16)10(15)8(5)13/h2-4H2,1H3
InChIKeyPLDIFYFMDSLNAF-UHFFFAOYSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.18
LogP ≤ 53.23
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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Related Compounds

bis[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate
CID 13186666
bis[(2,3,4,5,6-pentafluorophenyl)methyl] heptanedioate
CID 91727560
[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl pentanoate
CID 174257779
10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 1-O-tetradecyl decanedioate
CID 91743947
1-O-heptyl 10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] decanedioate
CID 91727752
1-O-heptyl 5-O-[(2,3,4,5,6-pentafluorophenyl)methyl] pentanedioate
CID 91727539
(2,4,6-trimethylphenyl)methyl butanoate
CID 172847723
[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (Z)-octadec-9-enoate
CID 141162095
(2,6-dichlorophenyl)methyl butanoate
CID 18398420
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
2-methoxyethyl (2,3,4,5,6-pentafluorophenyl)methyl carbonate
CID 91727445

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl butanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl butanoate (CID 14205588) is (2,3,4,5,6-pentafluorophenyl)methyl butanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl butanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl butanoate is CCCC(=O)OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl butanoate?
The InChIKey is PLDIFYFMDSLNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5O2/c1-2-3-6(17)18-4-5-7(12)9(14)11(16)10(15)8(5)13/h2-4H2,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl butanoate?
(2,3,4,5,6-pentafluorophenyl)methyl butanoate has a molecular weight of 268.18 g/mol, XLogP of 3.23, 4 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 butanoate is sourced from PubChem (CID 14205588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).