[[2-bromo-4-(ethylaminomethyl)phenyl]-difluoromethyl]-butan-2-yloxyphosphinic acid

C14H21BrF2NO3P — CID 87567982

IUPAC[[2-bromo-4-(ethylaminomethyl)phenyl]-difluoromethyl]-butan-2-yloxyphosphinic acid
SMILESCCNCc1ccc(C(F)(F)P(=O)(O)OC(C)CC)c(Br)c1
InChIInChI=1S/C14H21BrF2NO3P/c1-4-10(3)21-22(19,20)14(16,17)12-7-6-11(8-13(12)15)9-18-5-2/h6-8,10,18H,4-5,9H2,1-3H3,(H,19,20)
InChIKeyYAJBDJNCTHZCOY-UHFFFAOYSA-N
MW400.20 g/mol
LogP4.61
Rot. Bonds8

About [[2-bromo-4-(ethylaminomethyl)phenyl]-difluoromethyl]-butan-2-yloxyphosphinic acid

[[2-bromo-4-(ethylaminomethyl)phenyl]-difluoromethyl]-butan-2-yloxyphosphinic acid (PubChem CID 87567982) has the molecular formula C14H21BrF2NO3P and a molecular weight of 400.20 g/mol. Its IUPAC name is [[2-bromo-4-(ethylaminomethyl)phenyl]-difluoromethyl]-butan-2-yloxyphosphinic acid.

Molecular Properties

Compound Name[[2-bromo-4-(ethylaminomethyl)phenyl]-difluoromethyl]-butan-2-yloxyphosphinic acid
PubChem CID87567982
Molecular FormulaC14H21BrF2NO3P
Molecular Weight400.20 g/mol
Exact Mass399.04
IUPAC Name[[2-bromo-4-(ethylaminomethyl)phenyl]-difluoromethyl]-butan-2-yloxyphosphinic acid
SMILESCCNCc1ccc(C(F)(F)P(=O)(O)OC(C)CC)c(Br)c1
InChIInChI=1S/C14H21BrF2NO3P/c1-4-10(3)21-22(19,20)14(16,17)12-7-6-11(8-13(12)15)9-18-5-2/h6-8,10,18H,4-5,9H2,1-3H3,(H,19,20)
InChIKeyYAJBDJNCTHZCOY-UHFFFAOYSA-N
XLogP4.61
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.20
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(ethylaminomethyl)phenyl]-difluoromethyl]-butan-2-yloxyphosphinic acid?
The IUPAC name of [[2-bromo-4-(ethylaminomethyl)phenyl]-difluoromethyl]-butan-2-yloxyphosphinic acid (CID 87567982) is [[2-bromo-4-(ethylaminomethyl)phenyl]-difluoromethyl]-butan-2-yloxyphosphinic acid.
What is the SMILES notation for [[2-bromo-4-(ethylaminomethyl)phenyl]-difluoromethyl]-butan-2-yloxyphosphinic acid?
The canonical SMILES for [[2-bromo-4-(ethylaminomethyl)phenyl]-difluoromethyl]-butan-2-yloxyphosphinic acid is CCNCc1ccc(C(F)(F)P(=O)(O)OC(C)CC)c(Br)c1.
What is the InChIKey of [[2-bromo-4-(ethylaminomethyl)phenyl]-difluoromethyl]-butan-2-yloxyphosphinic acid?
The InChIKey is YAJBDJNCTHZCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrF2NO3P/c1-4-10(3)21-22(19,20)14(16,17)12-7-6-11(8-13(12)15)9-18-5-2/h6-8,10,18H,4-5,9H2,1-3H3,(H,19,20).
What are the key properties of [[2-bromo-4-(ethylaminomethyl)phenyl]-difluoromethyl]-butan-2-yloxyphosphinic acid?
[[2-bromo-4-(ethylaminomethyl)phenyl]-difluoromethyl]-butan-2-yloxyphosphinic acid has a molecular weight of 400.20 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-(ethylaminomethyl)phenyl]-difluoromethyl]-butan-2-yloxyphosphinic acid is sourced from PubChem (CID 87567982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).