2-methylpropyl 3-(2-ethyl-3,4,5,6-tetrafluorophenyl)propanoate

C15H18F4O2 — CID 138702503

IUPAC2-methylpropyl 3-(2-ethyl-3,4,5,6-tetrafluorophenyl)propanoate
SMILESCCc1c(F)c(F)c(F)c(F)c1CCC(=O)OCC(C)C
InChIInChI=1S/C15H18F4O2/c1-4-9-10(5-6-11(20)21-7-8(2)3)13(17)15(19)14(18)12(9)16/h8H,4-7H2,1-3H3
InChIKeyFJCDKWJKALAQIM-UHFFFAOYSA-N
MW306.30 g/mol
LogP3.94
Rot. Bonds6

About 2-methylpropyl 3-(2-ethyl-3,4,5,6-tetrafluorophenyl)propanoate

2-methylpropyl 3-(2-ethyl-3,4,5,6-tetrafluorophenyl)propanoate (PubChem CID 138702503) has the molecular formula C15H18F4O2 and a molecular weight of 306.30 g/mol. Its IUPAC name is 2-methylpropyl 3-(2-ethyl-3,4,5,6-tetrafluorophenyl)propanoate.

Molecular Properties

Compound Name2-methylpropyl 3-(2-ethyl-3,4,5,6-tetrafluorophenyl)propanoate
PubChem CID138702503
Molecular FormulaC15H18F4O2
Molecular Weight306.30 g/mol
Exact Mass306.12
IUPAC Name2-methylpropyl 3-(2-ethyl-3,4,5,6-tetrafluorophenyl)propanoate
SMILESCCc1c(F)c(F)c(F)c(F)c1CCC(=O)OCC(C)C
InChIInChI=1S/C15H18F4O2/c1-4-9-10(5-6-11(20)21-7-8(2)3)13(17)15(19)14(18)12(9)16/h8H,4-7H2,1-3H3
InChIKeyFJCDKWJKALAQIM-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 53.94
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

2-methylpropyl 3-fluoropropanoate
CID 140916120
2-methylpropyl 3-[2-[3-(2-methylpropoxy)-3-oxopropyl]phenyl]propanoate
CID 146794559
bis(2-methylpropyl) butanedioate;prop-1-ene
CID 159366466
4-O-(2-ethylbutyl) 1-O-(2-methylpropyl) butanedioate
CID 91701587
2-methylpropyl 3-(3-fluoro-2-hydroxyphenyl)propanoate
CID 167520753
2-methylpropyl 3-oxohexanoate
CID 162232006
(2,3,4,5,6-pentafluorophenyl)methyl butanoate
CID 14205588
2-methylpropyl (E)-non-5-enoate
CID 58356868
4-O-(2-methylpropyl) 1-O-[(2,4,5-trifluorophenyl)methyl] butanedioate
CID 91719011
2-methylpropyl (E)-octadec-10-enoate
CID 21291237
1-O-ethyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate
CID 91731999
6-O-(2,4-dimethylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate
CID 91713820

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-(2-ethyl-3,4,5,6-tetrafluorophenyl)propanoate?
The IUPAC name of 2-methylpropyl 3-(2-ethyl-3,4,5,6-tetrafluorophenyl)propanoate (CID 138702503) is 2-methylpropyl 3-(2-ethyl-3,4,5,6-tetrafluorophenyl)propanoate.
What is the SMILES notation for 2-methylpropyl 3-(2-ethyl-3,4,5,6-tetrafluorophenyl)propanoate?
The canonical SMILES for 2-methylpropyl 3-(2-ethyl-3,4,5,6-tetrafluorophenyl)propanoate is CCc1c(F)c(F)c(F)c(F)c1CCC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 3-(2-ethyl-3,4,5,6-tetrafluorophenyl)propanoate?
The InChIKey is FJCDKWJKALAQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F4O2/c1-4-9-10(5-6-11(20)21-7-8(2)3)13(17)15(19)14(18)12(9)16/h8H,4-7H2,1-3H3.
What are the key properties of 2-methylpropyl 3-(2-ethyl-3,4,5,6-tetrafluorophenyl)propanoate?
2-methylpropyl 3-(2-ethyl-3,4,5,6-tetrafluorophenyl)propanoate has a molecular weight of 306.30 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-(2-ethyl-3,4,5,6-tetrafluorophenyl)propanoate is sourced from PubChem (CID 138702503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).