methyl 4-butoxy-3,5-difluorobenzoate

C12H14F2O3 — CID 118685930

IUPACmethyl 4-butoxy-3,5-difluorobenzoate
SMILESCCCCOc1c(F)cc(C(=O)OC)cc1F
InChIInChI=1S/C12H14F2O3/c1-3-4-5-17-11-9(13)6-8(7-10(11)14)12(15)16-2/h6-7H,3-5H2,1-2H3
InChIKeyQQTJITRBUAIZJC-UHFFFAOYSA-N
MW244.24 g/mol
LogP2.93
Rot. Bonds5

About methyl 4-butoxy-3,5-difluorobenzoate

methyl 4-butoxy-3,5-difluorobenzoate (PubChem CID 118685930) has the molecular formula C12H14F2O3 and a molecular weight of 244.24 g/mol. Its IUPAC name is methyl 4-butoxy-3,5-difluorobenzoate.

Molecular Properties

Compound Namemethyl 4-butoxy-3,5-difluorobenzoate
PubChem CID118685930
Molecular FormulaC12H14F2O3
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Namemethyl 4-butoxy-3,5-difluorobenzoate
SMILESCCCCOc1c(F)cc(C(=O)OC)cc1F
InChIInChI=1S/C12H14F2O3/c1-3-4-5-17-11-9(13)6-8(7-10(11)14)12(15)16-2/h6-7H,3-5H2,1-2H3
InChIKeyQQTJITRBUAIZJC-UHFFFAOYSA-N
XLogP2.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-difluoro-4-pentoxyphenyl)ethanone
CID 91657642
3,5-difluoro-4-hexoxybenzoic acid
CID 63183875
methyl 3,4,5-tripropoxybenzoate
CID 19820325
methyl 3,5-di(nonoxy)benzoate
CID 69305989
tetramethyl 9,10-didodecoxyanthracene-2,3,6,7-tetracarboxylate
CID 2747939
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
methyl 3-fluoro-4-(methoxymethoxy)-5-methylbenzoate
CID 58629751
methyl 4-(difluoromethoxy)-3,5-difluorobenzoate
CID 134648316
4-(3-chloropropoxy)-3,5-difluorobenzoyl chloride
CID 87475969
4-butoxy-3,5-difluorobenzaldehyde
CID 79018256
methyl 3,5-difluoro-4-methylbenzoate
CID 91655032
ethyl 2-(4-butoxy-3,5-difluorophenyl)acetate
CID 70827899

Frequently Asked Questions

What is the IUPAC name of methyl 4-butoxy-3,5-difluorobenzoate?
The IUPAC name of methyl 4-butoxy-3,5-difluorobenzoate (CID 118685930) is methyl 4-butoxy-3,5-difluorobenzoate.
What is the SMILES notation for methyl 4-butoxy-3,5-difluorobenzoate?
The canonical SMILES for methyl 4-butoxy-3,5-difluorobenzoate is CCCCOc1c(F)cc(C(=O)OC)cc1F.
What is the InChIKey of methyl 4-butoxy-3,5-difluorobenzoate?
The InChIKey is QQTJITRBUAIZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O3/c1-3-4-5-17-11-9(13)6-8(7-10(11)14)12(15)16-2/h6-7H,3-5H2,1-2H3.
What are the key properties of methyl 4-butoxy-3,5-difluorobenzoate?
methyl 4-butoxy-3,5-difluorobenzoate has a molecular weight of 244.24 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-butoxy-3,5-difluorobenzoate is sourced from PubChem (CID 118685930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).