[[2-bromo-4-[3-(4-bromophenyl)propoxymethyl]phenyl]-difluoromethyl]phosphonic acid

C17H17Br2F2O4P — CID 10279348

IUPAC[[2-bromo-4-[3-(4-bromophenyl)propoxymethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(COCCCc2ccc(Br)cc2)cc1Br
InChIInChI=1S/C17H17Br2F2O4P/c18-14-6-3-12(4-7-14)2-1-9-25-11-13-5-8-15(16(19)10-13)17(20,21)26(22,23)24/h3-8,10H,1-2,9,11H2,(H2,22,23,24)
InChIKeyPAEVMAFCQNZPRX-UHFFFAOYSA-N
MW514.10 g/mol
LogP5.59
Rot. Bonds8

About [[2-bromo-4-[3-(4-bromophenyl)propoxymethyl]phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-[3-(4-bromophenyl)propoxymethyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10279348) has the molecular formula C17H17Br2F2O4P and a molecular weight of 514.10 g/mol. Its IUPAC name is [[2-bromo-4-[3-(4-bromophenyl)propoxymethyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[3-(4-bromophenyl)propoxymethyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID10279348
Molecular FormulaC17H17Br2F2O4P
Molecular Weight514.10 g/mol
Exact Mass511.92
IUPAC Name[[2-bromo-4-[3-(4-bromophenyl)propoxymethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(COCCCc2ccc(Br)cc2)cc1Br
InChIInChI=1S/C17H17Br2F2O4P/c18-14-6-3-12(4-7-14)2-1-9-25-11-13-5-8-15(16(19)10-13)17(20,21)26(22,23)24/h3-8,10H,1-2,9,11H2,(H2,22,23,24)
InChIKeyPAEVMAFCQNZPRX-UHFFFAOYSA-N
XLogP5.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.10
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[[3-Bromo-7-(methoxymethyl)naphthalen-2-yl]-difluoromethyl]phosphonic acid
CID 44449556
[[2-Bromo-4-(phenylmethoxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10112042
[[2-Bromo-4-[(4-methylsulfanylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10138950
[[2-Bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10140971
[[2-Bromo-4-[2-(2-bromophenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10141733
[[2-Bromo-4-(2,3-diphenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10142303
[[2-bromo-4-[[(E)-3-(4-bromophenyl)prop-2-enoxy]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 10164578
[[2-Bromo-4-(2-phenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10181401
[[2-Bromo-4-(2-naphthalen-1-ylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10183736
[[2-Bromo-4-[2-(4-bromophenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10185360
[[2-Bromo-4-[2-[(4-fluorophenyl)methylsulfanyl]ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10206345
[[2-Bromo-4-[2-(4-tert-butylphenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10227484

Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-[3-(4-bromophenyl)propoxymethyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[3-(4-bromophenyl)propoxymethyl]phenyl]-difluoromethyl]phosphonic acid (CID 10279348) is [[2-bromo-4-[3-(4-bromophenyl)propoxymethyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[3-(4-bromophenyl)propoxymethyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[3-(4-bromophenyl)propoxymethyl]phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(COCCCc2ccc(Br)cc2)cc1Br.
What is the InChIKey of [[2-bromo-4-[3-(4-bromophenyl)propoxymethyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is PAEVMAFCQNZPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2F2O4P/c18-14-6-3-12(4-7-14)2-1-9-25-11-13-5-8-15(16(19)10-13)17(20,21)26(22,23)24/h3-8,10H,1-2,9,11H2,(H2,22,23,24).
What are the key properties of [[2-bromo-4-[3-(4-bromophenyl)propoxymethyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[3-(4-bromophenyl)propoxymethyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 514.10 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[3-(4-bromophenyl)propoxymethyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10279348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).