[[2-bromo-4-[(2-methoxycarbonylphenyl)methyl]phenyl]-difluoromethyl]phosphonic acid

C16H14BrF2O5P — CID 91295352

IUPAC[[2-bromo-4-[(2-methoxycarbonylphenyl)methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOC(=O)c1ccccc1Cc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1
InChIInChI=1S/C16H14BrF2O5P/c1-24-15(20)12-5-3-2-4-11(12)8-10-6-7-13(14(17)9-10)16(18,19)25(21,22)23/h2-7,9H,8H2,1H3,(H2,21,22,23)
InChIKeySKBLXTMVDCRTAX-UHFFFAOYSA-N
MW435.16 g/mol
LogP4.05
Rot. Bonds5

About [[2-bromo-4-[(2-methoxycarbonylphenyl)methyl]phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-[(2-methoxycarbonylphenyl)methyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 91295352) has the molecular formula C16H14BrF2O5P and a molecular weight of 435.16 g/mol. Its IUPAC name is [[2-bromo-4-[(2-methoxycarbonylphenyl)methyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[(2-methoxycarbonylphenyl)methyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID91295352
Molecular FormulaC16H14BrF2O5P
Molecular Weight435.16 g/mol
Exact Mass433.97
IUPAC Name[[2-bromo-4-[(2-methoxycarbonylphenyl)methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOC(=O)c1ccccc1Cc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1
InChIInChI=1S/C16H14BrF2O5P/c1-24-15(20)12-5-3-2-4-11(12)8-10-6-7-13(14(17)9-10)16(18,19)25(21,22)23/h2-7,9H,8H2,1H3,(H2,21,22,23)
InChIKeySKBLXTMVDCRTAX-UHFFFAOYSA-N
XLogP4.05
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.16
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[3-(azidomethyl)-4-fluorophenyl]methyl]benzoate
CID 57006779
[[2-bromo-4-(2-phenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10273687
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
2-amino-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]propanoic acid
CID 11667898
[[2-bromo-4-[(4-fluorophenoxy)methyl]phenyl]-difluoromethyl]phosphonic acid
CID 10179796
methyl 2-[(3-chloro-5-fluorophenyl)methyl]benzoate
CID 91178796
[[4-[2-(benzenesulfonamido)ethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
CID 11677150
methyl 2-[3-bromo-4-(trifluoromethyl)phenyl]acetate
CID 126597178
[(2-bromo-4-fluorophenyl)-difluoromethyl]phosphonic acid
CID 11645166
[[2-bromo-4-[(2-bromo-5-fluorophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10311567
methyl 4-(bromomethyl)-2-[2-(trifluoromethyl)phenyl]benzoate
CID 23436459

Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-[(2-methoxycarbonylphenyl)methyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[(2-methoxycarbonylphenyl)methyl]phenyl]-difluoromethyl]phosphonic acid (CID 91295352) is [[2-bromo-4-[(2-methoxycarbonylphenyl)methyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[(2-methoxycarbonylphenyl)methyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[(2-methoxycarbonylphenyl)methyl]phenyl]-difluoromethyl]phosphonic acid is COC(=O)c1ccccc1Cc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1.
What is the InChIKey of [[2-bromo-4-[(2-methoxycarbonylphenyl)methyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is SKBLXTMVDCRTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF2O5P/c1-24-15(20)12-5-3-2-4-11(12)8-10-6-7-13(14(17)9-10)16(18,19)25(21,22)23/h2-7,9H,8H2,1H3,(H2,21,22,23).
What are the key properties of [[2-bromo-4-[(2-methoxycarbonylphenyl)methyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[(2-methoxycarbonylphenyl)methyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 435.16 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[(2-methoxycarbonylphenyl)methyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 91295352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).