[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl pentanoate

C14H16F4O3 — CID 174257779

IUPAC[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl pentanoate
SMILESCCCCC(=O)OCc1c(F)c(F)c(COC)c(F)c1F
InChIInChI=1S/C14H16F4O3/c1-3-4-5-10(19)21-7-9-13(17)11(15)8(6-20-2)12(16)14(9)18/h3-7H2,1-2H3
InChIKeyMRWBHTRMAAUCLO-UHFFFAOYSA-N
MW308.27 g/mol
LogP3.62
Rot. Bonds7

About [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl pentanoate

[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl pentanoate (PubChem CID 174257779) has the molecular formula C14H16F4O3 and a molecular weight of 308.27 g/mol. Its IUPAC name is [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl pentanoate.

Molecular Properties

Compound Name[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl pentanoate
PubChem CID174257779
Molecular FormulaC14H16F4O3
Molecular Weight308.27 g/mol
Exact Mass308.10
IUPAC Name[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl pentanoate
SMILESCCCCC(=O)OCc1c(F)c(F)c(COC)c(F)c1F
InChIInChI=1S/C14H16F4O3/c1-3-4-5-10(19)21-7-9-13(17)11(15)8(6-20-2)12(16)14(9)18/h3-7H2,1-2H3
InChIKeyMRWBHTRMAAUCLO-UHFFFAOYSA-N
XLogP3.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (Z)-octadec-9-enoate
CID 141162095
(2,3,4,5,6-pentafluorophenyl)methyl butanoate
CID 14205588
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
bis[(2,3,4,5,6-pentafluorophenyl)methyl] heptanedioate
CID 91727560
bis[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate
CID 13186666
1-O-nonyl 10-O-[(2,3,6-trifluorophenyl)methyl] decanedioate
CID 91719171
3-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]propanoic acid
CID 151028197
[2-(pentanoyloxymethyl)phenyl]methyl pentanoate
CID 122421006
1-O-tetradecyl 4-O-[(2,3,6-trifluorophenyl)methyl] butanedioate
CID 91719042
1-O-nonyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-dimethylpropanedioate
CID 91727442

Frequently Asked Questions

What is the IUPAC name of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl pentanoate?
The IUPAC name of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl pentanoate (CID 174257779) is [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl pentanoate.
What is the SMILES notation for [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl pentanoate?
The canonical SMILES for [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl pentanoate is CCCCC(=O)OCc1c(F)c(F)c(COC)c(F)c1F.
What is the InChIKey of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl pentanoate?
The InChIKey is MRWBHTRMAAUCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4O3/c1-3-4-5-10(19)21-7-9-13(17)11(15)8(6-20-2)12(16)14(9)18/h3-7H2,1-2H3.
What are the key properties of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl pentanoate?
[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl pentanoate has a molecular weight of 308.27 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl pentanoate is sourced from PubChem (CID 174257779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).