methyl 4-(3,4-difluorophenyl)butanoate

C11H12F2O2 — CID 75532025

IUPACmethyl 4-(3,4-difluorophenyl)butanoate
SMILESCOC(=O)CCCc1ccc(F)c(F)c1
InChIInChI=1S/C11H12F2O2/c1-15-11(14)4-2-3-8-5-6-9(12)10(13)7-8/h5-7H,2-4H2,1H3
InChIKeyGFWJDTVBFRUUOA-UHFFFAOYSA-N
MW214.21 g/mol
LogP2.46
Rot. Bonds4

About methyl 4-(3,4-difluorophenyl)butanoate

methyl 4-(3,4-difluorophenyl)butanoate (PubChem CID 75532025) has the molecular formula C11H12F2O2 and a molecular weight of 214.21 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(3,4-difluorophenyl)butanoate
PubChem CID75532025
Molecular FormulaC11H12F2O2
Molecular Weight214.21 g/mol
Exact Mass214.08
IUPAC Namemethyl 4-(3,4-difluorophenyl)butanoate
SMILESCOC(=O)CCCc1ccc(F)c(F)c1
InChIInChI=1S/C11H12F2O2/c1-15-11(14)4-2-3-8-5-6-9(12)10(13)7-8/h5-7H,2-4H2,1H3
InChIKeyGFWJDTVBFRUUOA-UHFFFAOYSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.21
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluorophenyl)butanoate?
The IUPAC name of methyl 4-(3,4-difluorophenyl)butanoate (CID 75532025) is methyl 4-(3,4-difluorophenyl)butanoate.
What is the SMILES notation for methyl 4-(3,4-difluorophenyl)butanoate?
The canonical SMILES for methyl 4-(3,4-difluorophenyl)butanoate is COC(=O)CCCc1ccc(F)c(F)c1.
What is the InChIKey of methyl 4-(3,4-difluorophenyl)butanoate?
The InChIKey is GFWJDTVBFRUUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2/c1-15-11(14)4-2-3-8-5-6-9(12)10(13)7-8/h5-7H,2-4H2,1H3.
What are the key properties of methyl 4-(3,4-difluorophenyl)butanoate?
methyl 4-(3,4-difluorophenyl)butanoate has a molecular weight of 214.21 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-difluorophenyl)butanoate is sourced from PubChem (CID 75532025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).