tert-butyl 3-(4-chloro-3-fluorophenoxy)propanoate

C13H16ClFO3 — CID 116659260

IUPACtert-butyl 3-(4-chloro-3-fluorophenoxy)propanoate
SMILESCC(C)(C)OC(=O)CCOc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H16ClFO3/c1-13(2,3)18-12(16)6-7-17-9-4-5-10(14)11(15)8-9/h4-5,8H,6-7H2,1-3H3
InChIKeySZQBIEWYBLXAQZ-UHFFFAOYSA-N
MW274.72 g/mol
LogP3.59
Rot. Bonds4

About tert-butyl 3-(4-chloro-3-fluorophenoxy)propanoate

tert-butyl 3-(4-chloro-3-fluorophenoxy)propanoate (PubChem CID 116659260) has the molecular formula C13H16ClFO3 and a molecular weight of 274.72 g/mol. Its IUPAC name is tert-butyl 3-(4-chloro-3-fluorophenoxy)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-chloro-3-fluorophenoxy)propanoate
PubChem CID116659260
Molecular FormulaC13H16ClFO3
Molecular Weight274.72 g/mol
Exact Mass274.08
IUPAC Nametert-butyl 3-(4-chloro-3-fluorophenoxy)propanoate
SMILESCC(C)(C)OC(=O)CCOc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H16ClFO3/c1-13(2,3)18-12(16)6-7-17-9-4-5-10(14)11(15)8-9/h4-5,8H,6-7H2,1-3H3
InChIKeySZQBIEWYBLXAQZ-UHFFFAOYSA-N
XLogP3.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.72
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(3-tert-butylphenoxy)propanoate
CID 116659158
tert-butyl 3-[3-(trifluoromethyl)phenoxy]propanoate
CID 116659124
tert-butyl 3-[(5-chloro-3-pyridinyl)oxy]propanoate
CID 116659230
tert-butyl 3-[4-(2-hydroxyethyl)phenoxy]propanoate
CID 46841627
1-chloro-2-fluoro-4-(3-methoxypropoxy)benzene
CID 82727335
tert-butyl 2-(3-bromo-4-chlorophenoxy)acetate
CID 142585779
tert-butyl 3-[4-(3-oxobutyl)phenoxy]propanoate
CID 116659062
tert-butyl N-[3-[4-(4-chloro-3-fluorophenoxy)-3-oxobutyl]cyclopentyl]carbamate
CID 157442756
1-chloro-2-fluoro-4-(4,4,4-trifluorobutoxy)benzene
CID 82727729
tert-butyl 3-(4-butylphenoxy)propanoate
CID 116659256
tert-butyl 3-[4-(1-methylcyclopropyl)phenoxy]propanoate
CID 59636847
tert-butyl 3-(4-methoxy-3-nitrophenoxy)propanoate
CID 103201539

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-chloro-3-fluorophenoxy)propanoate?
The IUPAC name of tert-butyl 3-(4-chloro-3-fluorophenoxy)propanoate (CID 116659260) is tert-butyl 3-(4-chloro-3-fluorophenoxy)propanoate.
What is the SMILES notation for tert-butyl 3-(4-chloro-3-fluorophenoxy)propanoate?
The canonical SMILES for tert-butyl 3-(4-chloro-3-fluorophenoxy)propanoate is CC(C)(C)OC(=O)CCOc1ccc(Cl)c(F)c1.
What is the InChIKey of tert-butyl 3-(4-chloro-3-fluorophenoxy)propanoate?
The InChIKey is SZQBIEWYBLXAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO3/c1-13(2,3)18-12(16)6-7-17-9-4-5-10(14)11(15)8-9/h4-5,8H,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-(4-chloro-3-fluorophenoxy)propanoate?
tert-butyl 3-(4-chloro-3-fluorophenoxy)propanoate has a molecular weight of 274.72 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-chloro-3-fluorophenoxy)propanoate is sourced from PubChem (CID 116659260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).