2-(oxan-4-yl)ethyl 2,3,4,5,6-pentafluorobenzoate

C14H13F5O3 — CID 163813042

IUPAC2-(oxan-4-yl)ethyl 2,3,4,5,6-pentafluorobenzoate
SMILESO=C(OCCC1CCOCC1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H13F5O3/c15-9-8(10(16)12(18)13(19)11(9)17)14(20)22-6-3-7-1-4-21-5-2-7/h7H,1-6H2
InChIKeyQAPMMXZNQQNNGE-UHFFFAOYSA-N
MW324.25 g/mol
LogP3.36
Rot. Bonds4

About 2-(oxan-4-yl)ethyl 2,3,4,5,6-pentafluorobenzoate

2-(oxan-4-yl)ethyl 2,3,4,5,6-pentafluorobenzoate (PubChem CID 163813042) has the molecular formula C14H13F5O3 and a molecular weight of 324.25 g/mol. Its IUPAC name is 2-(oxan-4-yl)ethyl 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name2-(oxan-4-yl)ethyl 2,3,4,5,6-pentafluorobenzoate
PubChem CID163813042
Molecular FormulaC14H13F5O3
Molecular Weight324.25 g/mol
Exact Mass324.08
IUPAC Name2-(oxan-4-yl)ethyl 2,3,4,5,6-pentafluorobenzoate
SMILESO=C(OCCC1CCOCC1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H13F5O3/c15-9-8(10(16)12(18)13(19)11(9)17)14(20)22-6-3-7-1-4-21-5-2-7/h7H,1-6H2
InChIKeyQAPMMXZNQQNNGE-UHFFFAOYSA-N
XLogP3.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-(thian-4-yl)propyl 2,3,4,5,6-pentafluorobenzoate
CID 163466893
8-[2-(oxan-4-yl)ethoxy]octanamide
CID 175975617
diethyl 2-[2-(oxan-4-yl)ethoxy]propanedioate
CID 67554415
but-3-ynyl 2,3,4,5,6-pentafluorobenzoate
CID 87443592
2-cyclopropylethyl 3-chlorosulfonyl-2,6-difluorobenzoate
CID 106206902
2-cyclopropylethyl 4,5-difluoro-2-nitrobenzoate
CID 113246585
2-cyclopropylethyl 4-bromo-2,6-difluoro-3-sulfamoylbenzoate
CID 106207054
methyl (2R)-2-amino-4-(oxan-4-yl)butanoate
CID 27282389
8-[2-(oxan-4-yl)ethoxy]octanoic acid
CID 164916304
4-(oxan-4-yl)butyl propanoate
CID 142409107
oxan-4-ylmethyl carbamate
CID 134587773
prop-2-enyl 2,3,4,5,6-pentafluorobenzoate
CID 606766

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)ethyl 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of 2-(oxan-4-yl)ethyl 2,3,4,5,6-pentafluorobenzoate (CID 163813042) is 2-(oxan-4-yl)ethyl 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for 2-(oxan-4-yl)ethyl 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for 2-(oxan-4-yl)ethyl 2,3,4,5,6-pentafluorobenzoate is O=C(OCCC1CCOCC1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-(oxan-4-yl)ethyl 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is QAPMMXZNQQNNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F5O3/c15-9-8(10(16)12(18)13(19)11(9)17)14(20)22-6-3-7-1-4-21-5-2-7/h7H,1-6H2.
What are the key properties of 2-(oxan-4-yl)ethyl 2,3,4,5,6-pentafluorobenzoate?
2-(oxan-4-yl)ethyl 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 324.25 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)ethyl 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 163813042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).