2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]acetic acid

C17H14Cl2F3NO3 — CID 25254450

IUPAC2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]acetic acid
SMILESCC(c1ccc(CC(=O)O)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C17H14Cl2F3NO3/c1-9(12-3-2-10(6-13(12)18)7-15(24)25)16(26,17(20,21)22)11-4-5-23-14(19)8-11/h2-6,8-9,26H,7H2,1H3,(H,24,25)
InChIKeyOMHPHLNXQCCGIQ-UHFFFAOYSA-N
MW408.20 g/mol
LogP4.57
Rot. Bonds5

About 2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]acetic acid

2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]acetic acid (PubChem CID 25254450) has the molecular formula C17H14Cl2F3NO3 and a molecular weight of 408.20 g/mol. Its IUPAC name is 2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]acetic acid
PubChem CID25254450
Molecular FormulaC17H14Cl2F3NO3
Molecular Weight408.20 g/mol
Exact Mass407.03
IUPAC Name2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]acetic acid
SMILESCC(c1ccc(CC(=O)O)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C17H14Cl2F3NO3/c1-9(12-3-2-10(6-13(12)18)7-15(24)25)16(26,17(20,21)22)11-4-5-23-14(19)8-11/h2-6,8-9,26H,7H2,1H3,(H,24,25)
InChIKeyOMHPHLNXQCCGIQ-UHFFFAOYSA-N
XLogP4.57
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.20
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]acetic acid (CID 25254450) is 2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]acetic acid is CC(c1ccc(CC(=O)O)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F.
What is the InChIKey of 2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]acetic acid?
The InChIKey is OMHPHLNXQCCGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2F3NO3/c1-9(12-3-2-10(6-13(12)18)7-15(24)25)16(26,17(20,21)22)11-4-5-23-14(19)8-11/h2-6,8-9,26H,7H2,1H3,(H,24,25).
What are the key properties of 2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]acetic acid?
2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]acetic acid has a molecular weight of 408.20 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]acetic acid is sourced from PubChem (CID 25254450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).