methyl 2-[4-(1,1-difluorobutyl)phenyl]acetate

C13H16F2O2 — CID 116992177

IUPACmethyl 2-[4-(1,1-difluorobutyl)phenyl]acetate
SMILESCCCC(F)(F)c1ccc(CC(=O)OC)cc1
InChIInChI=1S/C13H16F2O2/c1-3-8-13(14,15)11-6-4-10(5-7-11)9-12(16)17-2/h4-7H,3,8-9H2,1-2H3
InChIKeyRPCKJHKKQSIOJT-UHFFFAOYSA-N
MW242.26 g/mol
LogP3.29
Rot. Bonds5

About methyl 2-[4-(1,1-difluorobutyl)phenyl]acetate

methyl 2-[4-(1,1-difluorobutyl)phenyl]acetate (PubChem CID 116992177) has the molecular formula C13H16F2O2 and a molecular weight of 242.26 g/mol. Its IUPAC name is methyl 2-[4-(1,1-difluorobutyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(1,1-difluorobutyl)phenyl]acetate
PubChem CID116992177
Molecular FormulaC13H16F2O2
Molecular Weight242.26 g/mol
Exact Mass242.11
IUPAC Namemethyl 2-[4-(1,1-difluorobutyl)phenyl]acetate
SMILESCCCC(F)(F)c1ccc(CC(=O)OC)cc1
InChIInChI=1S/C13H16F2O2/c1-3-8-13(14,15)11-6-4-10(5-7-11)9-12(16)17-2/h4-7H,3,8-9H2,1-2H3
InChIKeyRPCKJHKKQSIOJT-UHFFFAOYSA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1,1-difluorobutyl)phenyl]acetate?
The IUPAC name of methyl 2-[4-(1,1-difluorobutyl)phenyl]acetate (CID 116992177) is methyl 2-[4-(1,1-difluorobutyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-(1,1-difluorobutyl)phenyl]acetate?
The canonical SMILES for methyl 2-[4-(1,1-difluorobutyl)phenyl]acetate is CCCC(F)(F)c1ccc(CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-(1,1-difluorobutyl)phenyl]acetate?
The InChIKey is RPCKJHKKQSIOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2/c1-3-8-13(14,15)11-6-4-10(5-7-11)9-12(16)17-2/h4-7H,3,8-9H2,1-2H3.
What are the key properties of methyl 2-[4-(1,1-difluorobutyl)phenyl]acetate?
methyl 2-[4-(1,1-difluorobutyl)phenyl]acetate has a molecular weight of 242.26 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1,1-difluorobutyl)phenyl]acetate is sourced from PubChem (CID 116992177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).