methyl 3-(2,3,4-trifluorophenyl)butanoate

C11H11F3O2 — CID 171372839

IUPACmethyl 3-(2,3,4-trifluorophenyl)butanoate
SMILESCOC(=O)CC(C)c1ccc(F)c(F)c1F
InChIInChI=1S/C11H11F3O2/c1-6(5-9(15)16-2)7-3-4-8(12)11(14)10(7)13/h3-4,6H,5H2,1-2H3
InChIKeyDTUXOTNCMQZONJ-UHFFFAOYSA-N
MW232.20 g/mol
LogP2.77
Rot. Bonds3

About methyl 3-(2,3,4-trifluorophenyl)butanoate

methyl 3-(2,3,4-trifluorophenyl)butanoate (PubChem CID 171372839) has the molecular formula C11H11F3O2 and a molecular weight of 232.20 g/mol. Its IUPAC name is methyl 3-(2,3,4-trifluorophenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-(2,3,4-trifluorophenyl)butanoate
PubChem CID171372839
Molecular FormulaC11H11F3O2
Molecular Weight232.20 g/mol
Exact Mass232.07
IUPAC Namemethyl 3-(2,3,4-trifluorophenyl)butanoate
SMILESCOC(=O)CC(C)c1ccc(F)c(F)c1F
InChIInChI=1S/C11H11F3O2/c1-6(5-9(15)16-2)7-3-4-8(12)11(14)10(7)13/h3-4,6H,5H2,1-2H3
InChIKeyDTUXOTNCMQZONJ-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-chloro-2-fluorophenyl)butanoate
CID 171372756
methyl 3-(4-fluoronaphthalen-1-yl)butanoate
CID 171372858
methyl 3-(2-chloro-5-fluorophenyl)butanoate
CID 171372743
methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2,3,4-trifluorophenyl)propanoate
CID 71706490
N-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine
CID 81012969
methyl (3R)-3-(4-chlorophenyl)butanoate
CID 11148562
methyl (3S)-3-amino-3-(2,3,6-trifluorophenyl)propanoate
CID 171241363
methyl (3R)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate
CID 171249752
methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate
CID 171243019
methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate;hydrochloride
CID 171243020
ethyl 2-(2,3,4-trifluorophenyl)propanoate
CID 117047580
methyl 3-amino-3-(2,3-difluorophenyl)propanoate
CID 63668898

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3,4-trifluorophenyl)butanoate?
The IUPAC name of methyl 3-(2,3,4-trifluorophenyl)butanoate (CID 171372839) is methyl 3-(2,3,4-trifluorophenyl)butanoate.
What is the SMILES notation for methyl 3-(2,3,4-trifluorophenyl)butanoate?
The canonical SMILES for methyl 3-(2,3,4-trifluorophenyl)butanoate is COC(=O)CC(C)c1ccc(F)c(F)c1F.
What is the InChIKey of methyl 3-(2,3,4-trifluorophenyl)butanoate?
The InChIKey is DTUXOTNCMQZONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O2/c1-6(5-9(15)16-2)7-3-4-8(12)11(14)10(7)13/h3-4,6H,5H2,1-2H3.
What are the key properties of methyl 3-(2,3,4-trifluorophenyl)butanoate?
methyl 3-(2,3,4-trifluorophenyl)butanoate has a molecular weight of 232.20 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3,4-trifluorophenyl)butanoate is sourced from PubChem (CID 171372839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).