butyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate

C14H17F3O3 — CID 102301970

IUPACbutyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate
SMILESCCCCOC(=O)[C@@H](C)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H17F3O3/c1-3-4-9-19-13(18)10(2)20-12-7-5-11(6-8-12)14(15,16)17/h5-8,10H,3-4,9H2,1-2H3/t10-/m1/s1
InChIKeyJRKHIAJFLZZJNJ-SNVBAGLBSA-N
MW290.28 g/mol
LogP3.82
Rot. Bonds6

About butyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate

butyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate (PubChem CID 102301970) has the molecular formula C14H17F3O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is butyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate.

Molecular Properties

Compound Namebutyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate
PubChem CID102301970
Molecular FormulaC14H17F3O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Namebutyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate
SMILESCCCCOC(=O)[C@@H](C)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H17F3O3/c1-3-4-9-19-13(18)10(2)20-12-7-5-11(6-8-12)14(15,16)17/h5-8,10H,3-4,9H2,1-2H3/t10-/m1/s1
InChIKeyJRKHIAJFLZZJNJ-SNVBAGLBSA-N
XLogP3.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate 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

butyl (2S)-2-(4-ethylphenoxy)propanoate
CID 71346852
butyl 2-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 4263643
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
CID 12905997
1-amino-1-dibutoxyphosphoryl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butan-2-one
CID 88640269
ethyl (4R)-2-acetyl-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
CID 54009826
butyl 2-(3-hydroxyphenoxy)propanoate
CID 154641842
4-(2-phenoxypropanoyloxy)butyl 2-phenoxypropanoate
CID 58999269
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 70590063
ethyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenoxy]butanoate
CID 98081765
1-butoxy-4-(trifluoromethyl)benzene
CID 16731800
[(2-chloroacetyl)amino]methyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 13325088
azane;(2R)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 162540820

Frequently Asked Questions

What is the IUPAC name of butyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate?
The IUPAC name of butyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate (CID 102301970) is butyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate.
What is the SMILES notation for butyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate?
The canonical SMILES for butyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate is CCCCOC(=O)[C@@H](C)Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of butyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate?
The InChIKey is JRKHIAJFLZZJNJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17F3O3/c1-3-4-9-19-13(18)10(2)20-12-7-5-11(6-8-12)14(15,16)17/h5-8,10H,3-4,9H2,1-2H3/t10-/m1/s1.
What are the key properties of butyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate?
butyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate has a molecular weight of 290.28 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate is sourced from PubChem (CID 102301970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).