2-[5-chloro-4-fluoro-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid

C18H16ClF4NO3 — CID 134600909

IUPAC2-[5-chloro-4-fluoro-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid
SMILESCC(C)Oc1c(C(C)C(=O)O)cc(Cl)c(F)c1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H16ClF4NO3/c1-8(2)27-16-11(9(3)17(25)26)6-12(19)15(20)14(16)10-4-5-13(24-7-10)18(21,22)23/h4-9H,1-3H3,(H,25,26)
InChIKeyIALMZCHEKHGVSY-UHFFFAOYSA-N
MW405.78 g/mol
LogP5.54
Rot. Bonds5

About 2-[5-chloro-4-fluoro-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid

2-[5-chloro-4-fluoro-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid (PubChem CID 134600909) has the molecular formula C18H16ClF4NO3 and a molecular weight of 405.78 g/mol. Its IUPAC name is 2-[5-chloro-4-fluoro-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[5-chloro-4-fluoro-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid
PubChem CID134600909
Molecular FormulaC18H16ClF4NO3
Molecular Weight405.78 g/mol
Exact Mass405.08
IUPAC Name2-[5-chloro-4-fluoro-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid
SMILESCC(C)Oc1c(C(C)C(=O)O)cc(Cl)c(F)c1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H16ClF4NO3/c1-8(2)27-16-11(9(3)17(25)26)6-12(19)15(20)14(16)10-4-5-13(24-7-10)18(21,22)23/h4-9H,1-3H3,(H,25,26)
InChIKeyIALMZCHEKHGVSY-UHFFFAOYSA-N
XLogP5.54
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.78
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-4-fluoro-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid?
The IUPAC name of 2-[5-chloro-4-fluoro-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid (CID 134600909) is 2-[5-chloro-4-fluoro-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[5-chloro-4-fluoro-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid?
The canonical SMILES for 2-[5-chloro-4-fluoro-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid is CC(C)Oc1c(C(C)C(=O)O)cc(Cl)c(F)c1-c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 2-[5-chloro-4-fluoro-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid?
The InChIKey is IALMZCHEKHGVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF4NO3/c1-8(2)27-16-11(9(3)17(25)26)6-12(19)15(20)14(16)10-4-5-13(24-7-10)18(21,22)23/h4-9H,1-3H3,(H,25,26).
What are the key properties of 2-[5-chloro-4-fluoro-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid?
2-[5-chloro-4-fluoro-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid has a molecular weight of 405.78 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-4-fluoro-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid is sourced from PubChem (CID 134600909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).