2-(4-chloro-2-cyclopropyl-6-fluorophenoxy)propanoic acid

C12H12ClFO3 — CID 138686178

IUPAC2-(4-chloro-2-cyclopropyl-6-fluorophenoxy)propanoic acid
SMILESCC(Oc1c(F)cc(Cl)cc1C1CC1)C(=O)O
InChIInChI=1S/C12H12ClFO3/c1-6(12(15)16)17-11-9(7-2-3-7)4-8(13)5-10(11)14/h4-7H,2-3H2,1H3,(H,15,16)
InChIKeyXULKLTITWZQJGC-UHFFFAOYSA-N
MW258.68 g/mol
LogP3.21
Rot. Bonds4

About 2-(4-chloro-2-cyclopropyl-6-fluorophenoxy)propanoic acid

2-(4-chloro-2-cyclopropyl-6-fluorophenoxy)propanoic acid (PubChem CID 138686178) has the molecular formula C12H12ClFO3 and a molecular weight of 258.68 g/mol. Its IUPAC name is 2-(4-chloro-2-cyclopropyl-6-fluorophenoxy)propanoic acid.

Molecular Properties

Compound Name2-(4-chloro-2-cyclopropyl-6-fluorophenoxy)propanoic acid
PubChem CID138686178
Molecular FormulaC12H12ClFO3
Molecular Weight258.68 g/mol
Exact Mass258.05
IUPAC Name2-(4-chloro-2-cyclopropyl-6-fluorophenoxy)propanoic acid
SMILESCC(Oc1c(F)cc(Cl)cc1C1CC1)C(=O)O
InChIInChI=1S/C12H12ClFO3/c1-6(12(15)16)17-11-9(7-2-3-7)4-8(13)5-10(11)14/h4-7H,2-3H2,1H3,(H,15,16)
InChIKeyXULKLTITWZQJGC-UHFFFAOYSA-N
XLogP3.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.68
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-cyclopropyl-6-fluorophenoxy)propanoic acid?
The IUPAC name of 2-(4-chloro-2-cyclopropyl-6-fluorophenoxy)propanoic acid (CID 138686178) is 2-(4-chloro-2-cyclopropyl-6-fluorophenoxy)propanoic acid.
What is the SMILES notation for 2-(4-chloro-2-cyclopropyl-6-fluorophenoxy)propanoic acid?
The canonical SMILES for 2-(4-chloro-2-cyclopropyl-6-fluorophenoxy)propanoic acid is CC(Oc1c(F)cc(Cl)cc1C1CC1)C(=O)O.
What is the InChIKey of 2-(4-chloro-2-cyclopropyl-6-fluorophenoxy)propanoic acid?
The InChIKey is XULKLTITWZQJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO3/c1-6(12(15)16)17-11-9(7-2-3-7)4-8(13)5-10(11)14/h4-7H,2-3H2,1H3,(H,15,16).
What are the key properties of 2-(4-chloro-2-cyclopropyl-6-fluorophenoxy)propanoic acid?
2-(4-chloro-2-cyclopropyl-6-fluorophenoxy)propanoic acid has a molecular weight of 258.68 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-cyclopropyl-6-fluorophenoxy)propanoic acid is sourced from PubChem (CID 138686178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).