2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]acetic acid

C18H17ClF3NO4 — CID 25254295

IUPAC2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]acetic acid
SMILESCc1cc(C(O)(C(C)c2ccc(OCC(=O)O)cc2Cl)C(F)(F)F)ccn1
InChIInChI=1S/C18H17ClF3NO4/c1-10-7-12(5-6-23-10)17(26,18(20,21)22)11(2)14-4-3-13(8-15(14)19)27-9-16(24)25/h3-8,11,26H,9H2,1-2H3,(H,24,25)
InChIKeyACZMFIMXHYMDIU-UHFFFAOYSA-N
MW403.78 g/mol
LogP4.06
Rot. Bonds6

About 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]acetic acid

2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]acetic acid (PubChem CID 25254295) has the molecular formula C18H17ClF3NO4 and a molecular weight of 403.78 g/mol. Its IUPAC name is 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]acetic acid
PubChem CID25254295
Molecular FormulaC18H17ClF3NO4
Molecular Weight403.78 g/mol
Exact Mass403.08
IUPAC Name2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]acetic acid
SMILESCc1cc(C(O)(C(C)c2ccc(OCC(=O)O)cc2Cl)C(F)(F)F)ccn1
InChIInChI=1S/C18H17ClF3NO4/c1-10-7-12(5-6-23-10)17(26,18(20,21)22)11(2)14-4-3-13(8-15(14)19)27-9-16(24)25/h3-8,11,26H,9H2,1-2H3,(H,24,25)
InChIKeyACZMFIMXHYMDIU-UHFFFAOYSA-N
XLogP4.06
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.78
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]acetic acid?
The IUPAC name of 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]acetic acid (CID 25254295) is 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]acetic acid is Cc1cc(C(O)(C(C)c2ccc(OCC(=O)O)cc2Cl)C(F)(F)F)ccn1.
What is the InChIKey of 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]acetic acid?
The InChIKey is ACZMFIMXHYMDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3NO4/c1-10-7-12(5-6-23-10)17(26,18(20,21)22)11(2)14-4-3-13(8-15(14)19)27-9-16(24)25/h3-8,11,26H,9H2,1-2H3,(H,24,25).
What are the key properties of 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]acetic acid?
2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]acetic acid has a molecular weight of 403.78 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 25254295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).