methyl 3-[2-(trifluoromethyl)phenoxy]butanoate

C12H13F3O3 — CID 43536036

IUPACmethyl 3-[2-(trifluoromethyl)phenoxy]butanoate
SMILESCOC(=O)CC(C)Oc1ccccc1C(F)(F)F
InChIInChI=1S/C12H13F3O3/c1-8(7-11(16)17-2)18-10-6-4-3-5-9(10)12(13,14)15/h3-6,8H,7H2,1-2H3
InChIKeyLDWULPXUQMIODN-UHFFFAOYSA-N
MW262.23 g/mol
LogP3.04
Rot. Bonds4

About methyl 3-[2-(trifluoromethyl)phenoxy]butanoate

methyl 3-[2-(trifluoromethyl)phenoxy]butanoate (PubChem CID 43536036) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is methyl 3-[2-(trifluoromethyl)phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 3-[2-(trifluoromethyl)phenoxy]butanoate
PubChem CID43536036
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Namemethyl 3-[2-(trifluoromethyl)phenoxy]butanoate
SMILESCOC(=O)CC(C)Oc1ccccc1C(F)(F)F
InChIInChI=1S/C12H13F3O3/c1-8(7-11(16)17-2)18-10-6-4-3-5-9(10)12(13,14)15/h3-6,8H,7H2,1-2H3
InChIKeyLDWULPXUQMIODN-UHFFFAOYSA-N
XLogP3.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-[2-(trifluoromethyl)phenoxy]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(2-cyanophenoxy)butanoate
CID 43536058
1-[2-(trifluoromethyl)phenoxy]ethyl acetate
CID 69255536
N-methyl-4-[2-(trifluoromethyl)phenoxy]pentan-1-amine
CID 62451276
1-O-(2-methylphenyl) 3-O-[2-(trifluoromethyl)phenyl] propanedioate
CID 90195229
N-(3-methoxypropyl)-2-[2-(trifluoromethyl)phenoxy]propan-1-amine
CID 62570990
1-nonan-2-yloxy-2-(trifluoromethyl)benzene
CID 130445178
1-(trifluoromethyl)-2-undecan-2-yloxybenzene
CID 150002093
(2S)-2-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid
CID 119238412
N-[2-(ethylamino)ethyl]-2-[2-(trifluoromethyl)phenoxy]propanamide;hydrochloride
CID 119507555
ethyl 2-[2-(trifluoromethyl)phenoxy]butanoate
CID 64661650
N-[3-(aminomethyl)pentan-3-yl]-2-[2-(trifluoromethyl)phenoxy]propanamide
CID 119570702
methyl 3-[2-(difluoromethoxy)-6-(trifluoromethyl)phenyl]propanoate
CID 134634458

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(trifluoromethyl)phenoxy]butanoate?
The IUPAC name of methyl 3-[2-(trifluoromethyl)phenoxy]butanoate (CID 43536036) is methyl 3-[2-(trifluoromethyl)phenoxy]butanoate.
What is the SMILES notation for methyl 3-[2-(trifluoromethyl)phenoxy]butanoate?
The canonical SMILES for methyl 3-[2-(trifluoromethyl)phenoxy]butanoate is COC(=O)CC(C)Oc1ccccc1C(F)(F)F.
What is the InChIKey of methyl 3-[2-(trifluoromethyl)phenoxy]butanoate?
The InChIKey is LDWULPXUQMIODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-8(7-11(16)17-2)18-10-6-4-3-5-9(10)12(13,14)15/h3-6,8H,7H2,1-2H3.
What are the key properties of methyl 3-[2-(trifluoromethyl)phenoxy]butanoate?
methyl 3-[2-(trifluoromethyl)phenoxy]butanoate has a molecular weight of 262.23 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(trifluoromethyl)phenoxy]butanoate is sourced from PubChem (CID 43536036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).