[[4-(2-benzamidoethyl)-2-bromophenyl]-difluoromethyl]phosphonic acid

C16H15BrF2NO4P — CID 11711747

IUPAC[[4-(2-benzamidoethyl)-2-bromophenyl]-difluoromethyl]phosphonic acid
SMILESO=C(NCCc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1)c1ccccc1
InChIInChI=1S/C16H15BrF2NO4P/c17-14-10-11(6-7-13(14)16(18,19)25(22,23)24)8-9-20-15(21)12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H,20,21)(H2,22,23,24)
InChIKeyATMVMYUKAXYVKT-UHFFFAOYSA-N
MW434.17 g/mol
LogP3.65
Rot. Bonds6

About [[4-(2-benzamidoethyl)-2-bromophenyl]-difluoromethyl]phosphonic acid

[[4-(2-benzamidoethyl)-2-bromophenyl]-difluoromethyl]phosphonic acid (PubChem CID 11711747) has the molecular formula C16H15BrF2NO4P and a molecular weight of 434.17 g/mol. Its IUPAC name is [[4-(2-benzamidoethyl)-2-bromophenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-(2-benzamidoethyl)-2-bromophenyl]-difluoromethyl]phosphonic acid
PubChem CID11711747
Molecular FormulaC16H15BrF2NO4P
Molecular Weight434.17 g/mol
Exact Mass432.99
IUPAC Name[[4-(2-benzamidoethyl)-2-bromophenyl]-difluoromethyl]phosphonic acid
SMILESO=C(NCCc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1)c1ccccc1
InChIInChI=1S/C16H15BrF2NO4P/c17-14-10-11(6-7-13(14)16(18,19)25(22,23)24)8-9-20-15(21)12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H,20,21)(H2,22,23,24)
InChIKeyATMVMYUKAXYVKT-UHFFFAOYSA-N
XLogP3.65
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.17
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[4-(2-benzamidoethyl)-2-bromophenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-(2-benzamidoethyl)-2-bromophenyl]-difluoromethyl]phosphonic acid (CID 11711747) is [[4-(2-benzamidoethyl)-2-bromophenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-(2-benzamidoethyl)-2-bromophenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-(2-benzamidoethyl)-2-bromophenyl]-difluoromethyl]phosphonic acid is O=C(NCCc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1)c1ccccc1.
What is the InChIKey of [[4-(2-benzamidoethyl)-2-bromophenyl]-difluoromethyl]phosphonic acid?
The InChIKey is ATMVMYUKAXYVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF2NO4P/c17-14-10-11(6-7-13(14)16(18,19)25(22,23)24)8-9-20-15(21)12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H,20,21)(H2,22,23,24).
What are the key properties of [[4-(2-benzamidoethyl)-2-bromophenyl]-difluoromethyl]phosphonic acid?
[[4-(2-benzamidoethyl)-2-bromophenyl]-difluoromethyl]phosphonic acid has a molecular weight of 434.17 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(2-benzamidoethyl)-2-bromophenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 11711747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).