[1-[4-[[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]anilino]methyl]phenyl]-1-fluoroethyl]phosphonic acid

C23H23BrF3NO6P2 — CID 143170583

IUPAC[1-[4-[[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]anilino]methyl]phenyl]-1-fluoroethyl]phosphonic acid
SMILESCC(F)(c1ccc(CN(Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)c2ccccc2)cc1)P(=O)(O)O
InChIInChI=1S/C23H23BrF3NO6P2/c1-22(25,35(29,30)31)18-10-7-16(8-11-18)14-28(19-5-3-2-4-6-19)15-17-9-12-20(21(24)13-17)23(26,27)36(32,33)34/h2-13H,14-15H2,1H3,(H2,29,30,31)(H2,32,33,34)
InChIKeyXJBGGNWAHWQVTI-UHFFFAOYSA-N
MW608.28 g/mol
LogP6.20
Rot. Bonds9

About [1-[4-[[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]anilino]methyl]phenyl]-1-fluoroethyl]phosphonic acid

[1-[4-[[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]anilino]methyl]phenyl]-1-fluoroethyl]phosphonic acid (PubChem CID 143170583) has the molecular formula C23H23BrF3NO6P2 and a molecular weight of 608.28 g/mol. Its IUPAC name is [1-[4-[[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]anilino]methyl]phenyl]-1-fluoroethyl]phosphonic acid.

Molecular Properties

Compound Name[1-[4-[[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]anilino]methyl]phenyl]-1-fluoroethyl]phosphonic acid
PubChem CID143170583
Molecular FormulaC23H23BrF3NO6P2
Molecular Weight608.28 g/mol
Exact Mass607.01
IUPAC Name[1-[4-[[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]anilino]methyl]phenyl]-1-fluoroethyl]phosphonic acid
SMILESCC(F)(c1ccc(CN(Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)c2ccccc2)cc1)P(=O)(O)O
InChIInChI=1S/C23H23BrF3NO6P2/c1-22(25,35(29,30)31)18-10-7-16(8-11-18)14-28(19-5-3-2-4-6-19)15-17-9-12-20(21(24)13-17)23(26,27)36(32,33)34/h2-13H,14-15H2,1H3,(H2,29,30,31)(H2,32,33,34)
InChIKeyXJBGGNWAHWQVTI-UHFFFAOYSA-N
XLogP6.20
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.28
LogP ≤ 56.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[[2-bromo-4-(ethylaminomethyl)phenyl]-difluoromethyl]phosphonic acid
CID 11681703
[[2-bromo-4-(2-phenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10273687
2-amino-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]propanoic acid
CID 11667898
[[2-bromo-4-[[(4-cyanophenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11606837
[[4-[2-(benzenesulfonamido)ethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
CID 11677150
[[2-bromo-4-[(3,4-dichloro-N-(5-phenyl-1,3-oxazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11534522
[(2-bromo-4-fluorophenyl)-difluoromethyl]phosphonic acid
CID 11645166
5-[4-[[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-hydroxybenzoic acid
CID 58663218
[[2-bromo-4-[(2-methoxycarbonylphenyl)methyl]phenyl]-difluoromethyl]phosphonic acid
CID 91295352
[[2-bromo-4-[(4-fluorophenoxy)methyl]phenyl]-difluoromethyl]phosphonic acid
CID 10179796
[[2-bromo-4-(cyclopropylmethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10293559
[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11527410

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]anilino]methyl]phenyl]-1-fluoroethyl]phosphonic acid?
The IUPAC name of [1-[4-[[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]anilino]methyl]phenyl]-1-fluoroethyl]phosphonic acid (CID 143170583) is [1-[4-[[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]anilino]methyl]phenyl]-1-fluoroethyl]phosphonic acid.
What is the SMILES notation for [1-[4-[[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]anilino]methyl]phenyl]-1-fluoroethyl]phosphonic acid?
The canonical SMILES for [1-[4-[[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]anilino]methyl]phenyl]-1-fluoroethyl]phosphonic acid is CC(F)(c1ccc(CN(Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)c2ccccc2)cc1)P(=O)(O)O.
What is the InChIKey of [1-[4-[[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]anilino]methyl]phenyl]-1-fluoroethyl]phosphonic acid?
The InChIKey is XJBGGNWAHWQVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrF3NO6P2/c1-22(25,35(29,30)31)18-10-7-16(8-11-18)14-28(19-5-3-2-4-6-19)15-17-9-12-20(21(24)13-17)23(26,27)36(32,33)34/h2-13H,14-15H2,1H3,(H2,29,30,31)(H2,32,33,34).
What are the key properties of [1-[4-[[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]anilino]methyl]phenyl]-1-fluoroethyl]phosphonic acid?
[1-[4-[[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]anilino]methyl]phenyl]-1-fluoroethyl]phosphonic acid has a molecular weight of 608.28 g/mol, XLogP of 6.20, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]anilino]methyl]phenyl]-1-fluoroethyl]phosphonic acid is sourced from PubChem (CID 143170583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).