[[2-bromo-4-[(3,4-dichloro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid

C23H16BrCl2F2N2O3PS — CID 11556324

IUPAC[[2-bromo-4-[(3,4-dichloro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CN(c2ccc(Cl)c(Cl)c2)c2nc(-c3ccccc3)cs2)cc1Br
InChIInChI=1S/C23H16BrCl2F2N2O3PS/c24-18-10-14(6-8-17(18)23(27,28)34(31,32)33)12-30(16-7-9-19(25)20(26)11-16)22-29-21(13-35-22)15-4-2-1-3-5-15/h1-11,13H,12H2,(H2,31,32,33)
InChIKeyBZQLZUYFAXLVNE-UHFFFAOYSA-N
MW620.24 g/mol
LogP8.44
Rot. Bonds7

About [[2-bromo-4-[(3,4-dichloro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-[(3,4-dichloro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 11556324) has the molecular formula C23H16BrCl2F2N2O3PS and a molecular weight of 620.24 g/mol. Its IUPAC name is [[2-bromo-4-[(3,4-dichloro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[(3,4-dichloro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID11556324
Molecular FormulaC23H16BrCl2F2N2O3PS
Molecular Weight620.24 g/mol
Exact Mass617.91
IUPAC Name[[2-bromo-4-[(3,4-dichloro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CN(c2ccc(Cl)c(Cl)c2)c2nc(-c3ccccc3)cs2)cc1Br
InChIInChI=1S/C23H16BrCl2F2N2O3PS/c24-18-10-14(6-8-17(18)23(27,28)34(31,32)33)12-30(16-7-9-19(25)20(26)11-16)22-29-21(13-35-22)15-4-2-1-3-5-15/h1-11,13H,12H2,(H2,31,32,33)
InChIKeyBZQLZUYFAXLVNE-UHFFFAOYSA-N
XLogP8.44
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.24
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-[(3,4-dichloro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[(3,4-dichloro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid (CID 11556324) is [[2-bromo-4-[(3,4-dichloro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[(3,4-dichloro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[(3,4-dichloro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(CN(c2ccc(Cl)c(Cl)c2)c2nc(-c3ccccc3)cs2)cc1Br.
What is the InChIKey of [[2-bromo-4-[(3,4-dichloro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is BZQLZUYFAXLVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrCl2F2N2O3PS/c24-18-10-14(6-8-17(18)23(27,28)34(31,32)33)12-30(16-7-9-19(25)20(26)11-16)22-29-21(13-35-22)15-4-2-1-3-5-15/h1-11,13H,12H2,(H2,31,32,33).
What are the key properties of [[2-bromo-4-[(3,4-dichloro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[(3,4-dichloro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 620.24 g/mol, XLogP of 8.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[(3,4-dichloro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 11556324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).