butyl 3-(3,4-difluorophenyl)propanoate

C13H16F2O2 — CID 112727101

IUPACbutyl 3-(3,4-difluorophenyl)propanoate
SMILESCCCCOC(=O)CCc1ccc(F)c(F)c1
InChIInChI=1S/C13H16F2O2/c1-2-3-8-17-13(16)7-5-10-4-6-11(14)12(15)9-10/h4,6,9H,2-3,5,7-8H2,1H3
InChIKeyNXIJQWDQFKZTST-UHFFFAOYSA-N
MW242.26 g/mol
LogP3.24
Rot. Bonds6

About butyl 3-(3,4-difluorophenyl)propanoate

butyl 3-(3,4-difluorophenyl)propanoate (PubChem CID 112727101) has the molecular formula C13H16F2O2 and a molecular weight of 242.26 g/mol. Its IUPAC name is butyl 3-(3,4-difluorophenyl)propanoate.

Molecular Properties

Compound Namebutyl 3-(3,4-difluorophenyl)propanoate
PubChem CID112727101
Molecular FormulaC13H16F2O2
Molecular Weight242.26 g/mol
Exact Mass242.11
IUPAC Namebutyl 3-(3,4-difluorophenyl)propanoate
SMILESCCCCOC(=O)CCc1ccc(F)c(F)c1
InChIInChI=1S/C13H16F2O2/c1-2-3-8-17-13(16)7-5-10-4-6-11(14)12(15)9-10/h4,6,9H,2-3,5,7-8H2,1H3
InChIKeyNXIJQWDQFKZTST-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-(4-chlorophenyl)propanoate
CID 24808099
butyl 3-(3,5-difluoro-4-methoxyphenyl)propanoate
CID 66734188
butyl 3-(2,3,6-trifluorophenyl)propanoate
CID 101489033
3-[(3,4-difluorophenyl)methylamino]propyl butanoate
CID 82532984
butyl 3-(4-sulfamoylphenyl)propanoate
CID 35588023
butyl 2-(3,4-difluoroanilino)acetate
CID 54917881
1-O-butyl 4-O-[2-(2-fluorophenyl)ethyl] butanedioate
CID 91711418
butyl 4-(4-hydroxy-3-methylphenyl)butanoate
CID 174757530
1-O-butyl 4-O-[(2,5-difluorophenyl)methyl] butanedioate
CID 91702376
butyl 4-(4-aminophenyl)butanoate
CID 89374601
butyl 2-[(3-chloro-4-fluorophenyl)methylamino]acetate
CID 55086734
octadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 19979679

Frequently Asked Questions

What is the IUPAC name of butyl 3-(3,4-difluorophenyl)propanoate?
The IUPAC name of butyl 3-(3,4-difluorophenyl)propanoate (CID 112727101) is butyl 3-(3,4-difluorophenyl)propanoate.
What is the SMILES notation for butyl 3-(3,4-difluorophenyl)propanoate?
The canonical SMILES for butyl 3-(3,4-difluorophenyl)propanoate is CCCCOC(=O)CCc1ccc(F)c(F)c1.
What is the InChIKey of butyl 3-(3,4-difluorophenyl)propanoate?
The InChIKey is NXIJQWDQFKZTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2/c1-2-3-8-17-13(16)7-5-10-4-6-11(14)12(15)9-10/h4,6,9H,2-3,5,7-8H2,1H3.
What are the key properties of butyl 3-(3,4-difluorophenyl)propanoate?
butyl 3-(3,4-difluorophenyl)propanoate has a molecular weight of 242.26 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(3,4-difluorophenyl)propanoate is sourced from PubChem (CID 112727101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).