tert-butyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate

C14H16F4O2 — CID 107289984

IUPACtert-butyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
SMILESCC(C(=O)OC(C)(C)C)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C14H16F4O2/c1-8(12(19)20-13(2,3)4)9-5-6-11(15)10(7-9)14(16,17)18/h5-8H,1-4H3
InChIKeyFXFRITMFZFMGGJ-UHFFFAOYSA-N
MW292.27 g/mol
LogP4.29
Rot. Bonds2

About tert-butyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate

tert-butyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate (PubChem CID 107289984) has the molecular formula C14H16F4O2 and a molecular weight of 292.27 g/mol. Its IUPAC name is tert-butyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
PubChem CID107289984
Molecular FormulaC14H16F4O2
Molecular Weight292.27 g/mol
Exact Mass292.11
IUPAC Nametert-butyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
SMILESCC(C(=O)OC(C)(C)C)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C14H16F4O2/c1-8(12(19)20-13(2,3)4)9-5-6-11(15)10(7-9)14(16,17)18/h5-8H,1-4H3
InChIKeyFXFRITMFZFMGGJ-UHFFFAOYSA-N
XLogP4.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 2-(4-chlorophenyl)propanoate
CID 22592402
2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutanoic acid
CID 107289983
tert-butyl (2R)-2-(4-aminophenyl)propanoate
CID 177349025
[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylbutyl]hydrazine
CID 105325763
(1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
CID 171267517
1-fluoro-4-[(2R)-3-methylbutan-2-yl]-2-(trifluoromethyl)benzene
CID 71056767
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine
CID 107291989
methyl (3R)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 79020632
tert-butyl (2S)-2-(4-carbamoylphenyl)propanoate
CID 174465527
methyl (3S)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171240523
3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoic acid
CID 79021977
(1R,2S)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-2-ol
CID 171159873

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of tert-butyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate (CID 107289984) is tert-butyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for tert-butyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for tert-butyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate is CC(C(=O)OC(C)(C)C)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate?
The InChIKey is FXFRITMFZFMGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4O2/c1-8(12(19)20-13(2,3)4)9-5-6-11(15)10(7-9)14(16,17)18/h5-8H,1-4H3.
What are the key properties of tert-butyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate?
tert-butyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate has a molecular weight of 292.27 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 107289984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).