butyl 3-(2,3,6-trifluorophenyl)propanoate

C13H15F3O2 — CID 101489033

IUPACbutyl 3-(2,3,6-trifluorophenyl)propanoate
SMILESCCCCOC(=O)CCc1c(F)ccc(F)c1F
InChIInChI=1S/C13H15F3O2/c1-2-3-8-18-12(17)7-4-9-10(14)5-6-11(15)13(9)16/h5-6H,2-4,7-8H2,1H3
InChIKeyRZPOKGDTQVOFNY-UHFFFAOYSA-N
MW260.25 g/mol
LogP3.38
Rot. Bonds6

About butyl 3-(2,3,6-trifluorophenyl)propanoate

butyl 3-(2,3,6-trifluorophenyl)propanoate (PubChem CID 101489033) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is butyl 3-(2,3,6-trifluorophenyl)propanoate.

Molecular Properties

Compound Namebutyl 3-(2,3,6-trifluorophenyl)propanoate
PubChem CID101489033
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Namebutyl 3-(2,3,6-trifluorophenyl)propanoate
SMILESCCCCOC(=O)CCc1c(F)ccc(F)c1F
InChIInChI=1S/C13H15F3O2/c1-2-3-8-18-12(17)7-4-9-10(14)5-6-11(15)13(9)16/h5-6H,2-4,7-8H2,1H3
InChIKeyRZPOKGDTQVOFNY-UHFFFAOYSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-O-tetradecyl 4-O-[(2,3,6-trifluorophenyl)methyl] butanedioate
CID 91719042
1-O-nonyl 10-O-[(2,3,6-trifluorophenyl)methyl] decanedioate
CID 91719171
butyl 3-(3,4-difluorophenyl)propanoate
CID 112727101
butyl 3-(4-chlorophenyl)propanoate
CID 24808099
1-O-butyl 4-O-[2-(2-fluorophenyl)ethyl] butanedioate
CID 91711418
1-O-butyl 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate
CID 91719150
butyl 3-(3,5-difluoro-4-methoxyphenyl)propanoate
CID 66734188
butyl 3-(2-ethoxyphenyl)propanoate
CID 113221188
butyl 4-(4-chloro-2-fluorophenyl)-4-hydroxybutanoate
CID 114859603
1-O-butyl 5-O-[(2-chloro-6-fluorophenyl)methyl] pentanedioate
CID 91718101
1-O-butyl 4-O-[(2,5-difluorophenyl)methyl] butanedioate
CID 91702376
4-O-[2-(2-fluorophenyl)ethyl] 1-O-hexadecyl butanedioate
CID 91711428

Frequently Asked Questions

What is the IUPAC name of butyl 3-(2,3,6-trifluorophenyl)propanoate?
The IUPAC name of butyl 3-(2,3,6-trifluorophenyl)propanoate (CID 101489033) is butyl 3-(2,3,6-trifluorophenyl)propanoate.
What is the SMILES notation for butyl 3-(2,3,6-trifluorophenyl)propanoate?
The canonical SMILES for butyl 3-(2,3,6-trifluorophenyl)propanoate is CCCCOC(=O)CCc1c(F)ccc(F)c1F.
What is the InChIKey of butyl 3-(2,3,6-trifluorophenyl)propanoate?
The InChIKey is RZPOKGDTQVOFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-2-3-8-18-12(17)7-4-9-10(14)5-6-11(15)13(9)16/h5-6H,2-4,7-8H2,1H3.
What are the key properties of butyl 3-(2,3,6-trifluorophenyl)propanoate?
butyl 3-(2,3,6-trifluorophenyl)propanoate has a molecular weight of 260.25 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(2,3,6-trifluorophenyl)propanoate is sourced from PubChem (CID 101489033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).