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

C10H13BrF2NO3P — CID 11681703

IUPAC[[2-bromo-4-(ethylaminomethyl)phenyl]-difluoromethyl]phosphonic acid
SMILESCCNCc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1
InChIInChI=1S/C10H13BrF2NO3P/c1-2-14-6-7-3-4-8(9(11)5-7)10(12,13)18(15,16)17/h3-5,14H,2,6H2,1H3,(H2,15,16,17)
InChIKeyXEADISZTTGRUHS-UHFFFAOYSA-N
MW344.09 g/mol
LogP2.79
Rot. Bonds5

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

[[2-bromo-4-(ethylaminomethyl)phenyl]-difluoromethyl]phosphonic acid (PubChem CID 11681703) has the molecular formula C10H13BrF2NO3P and a molecular weight of 344.09 g/mol. Its IUPAC name is [[2-bromo-4-(ethylaminomethyl)phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-(ethylaminomethyl)phenyl]-difluoromethyl]phosphonic acid
PubChem CID11681703
Molecular FormulaC10H13BrF2NO3P
Molecular Weight344.09 g/mol
Exact Mass342.98
IUPAC Name[[2-bromo-4-(ethylaminomethyl)phenyl]-difluoromethyl]phosphonic acid
SMILESCCNCc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1
InChIInChI=1S/C10H13BrF2NO3P/c1-2-14-6-7-3-4-8(9(11)5-7)10(12,13)18(15,16)17/h3-5,14H,2,6H2,1H3,(H2,15,16,17)
InChIKeyXEADISZTTGRUHS-UHFFFAOYSA-N
XLogP2.79
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.09
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[[2-bromo-4-(ethylaminomethyl)phenyl]-difluoromethyl]-butan-2-yloxyphosphinic acid
CID 87567982
[(2-bromo-4-fluorophenyl)-difluoromethyl]phosphonic acid
CID 11645166
2-amino-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]propanoic acid
CID 11667898
N-[(3,4-dibromophenyl)methyl]ethanamine
CID 115692981
[[2-bromo-4-[(4-fluorophenoxy)methyl]phenyl]-difluoromethyl]phosphonic acid
CID 10179796
[[4-[2-(benzenesulfonamido)ethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
CID 11677150
[[2-bromo-4-(cyclopropylmethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10293559
[[2-bromo-4-(2-phenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10273687
N-[(3-bromo-4-methylphenyl)methyl]ethanamine
CID 81471854
[[2-bromo-4-[(2-bromo-5-fluorophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10311567
[1-[4-[[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]anilino]methyl]phenyl]-1-fluoroethyl]phosphonic acid
CID 143170583
[[2-bromo-4-[4-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]sulfanylbutyl]phenyl]-difluoromethyl]phosphonic acid
CID 142085995

Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-(ethylaminomethyl)phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-(ethylaminomethyl)phenyl]-difluoromethyl]phosphonic acid (CID 11681703) is [[2-bromo-4-(ethylaminomethyl)phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-(ethylaminomethyl)phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-(ethylaminomethyl)phenyl]-difluoromethyl]phosphonic acid is CCNCc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1.
What is the InChIKey of [[2-bromo-4-(ethylaminomethyl)phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is XEADISZTTGRUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrF2NO3P/c1-2-14-6-7-3-4-8(9(11)5-7)10(12,13)18(15,16)17/h3-5,14H,2,6H2,1H3,(H2,15,16,17).
What are the key properties of [[2-bromo-4-(ethylaminomethyl)phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-(ethylaminomethyl)phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 344.09 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-(ethylaminomethyl)phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 11681703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).