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

C22H15Cl2F4NO3 — CID 46940025

IUPAC4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid
SMILESCC(c1ccc(-c2ccc(C(=O)O)c(F)c2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C22H15Cl2F4NO3/c1-11(21(32,22(26,27)28)14-6-7-29-19(24)10-14)15-4-2-12(8-17(15)23)13-3-5-16(20(30)31)18(25)9-13/h2-11,32H,1H3,(H,30,31)
InChIKeyLMLFNNFBMKNHMP-UHFFFAOYSA-N
MW488.26 g/mol
LogP6.45
Rot. Bonds5

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

4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid (PubChem CID 46940025) has the molecular formula C22H15Cl2F4NO3 and a molecular weight of 488.26 g/mol. Its IUPAC name is 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid
PubChem CID46940025
Molecular FormulaC22H15Cl2F4NO3
Molecular Weight488.26 g/mol
Exact Mass487.04
IUPAC Name4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid
SMILESCC(c1ccc(-c2ccc(C(=O)O)c(F)c2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C22H15Cl2F4NO3/c1-11(21(32,22(26,27)28)14-6-7-29-19(24)10-14)15-4-2-12(8-17(15)23)13-3-5-16(20(30)31)18(25)9-13/h2-11,32H,1H3,(H,30,31)
InChIKeyLMLFNNFBMKNHMP-UHFFFAOYSA-N
XLogP6.45
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.26
LogP ≤ 56.45
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 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid (CID 46940025) is 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid is CC(c1ccc(-c2ccc(C(=O)O)c(F)c2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F.
What is the InChIKey of 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid?
The InChIKey is LMLFNNFBMKNHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2F4NO3/c1-11(21(32,22(26,27)28)14-6-7-29-19(24)10-14)15-4-2-12(8-17(15)23)13-3-5-16(20(30)31)18(25)9-13/h2-11,32H,1H3,(H,30,31).
What are the key properties of 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid?
4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid has a molecular weight of 488.26 g/mol, XLogP of 6.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 46940025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).