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

C18H19BrF2NO4P — CID 11691180

IUPAC[[2-bromo-4-(4-phenylbutylcarbamoyl)phenyl]-difluoromethyl]phosphonic acid
SMILESO=C(NCCCCc1ccccc1)c1ccc(C(F)(F)P(=O)(O)O)c(Br)c1
InChIInChI=1S/C18H19BrF2NO4P/c19-16-12-14(9-10-15(16)18(20,21)27(24,25)26)17(23)22-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12H,4-5,8,11H2,(H,22,23)(H2,24,25,26)
InChIKeyGKXZPWCKMKSOMH-UHFFFAOYSA-N
MW462.23 g/mol
LogP4.43
Rot. Bonds8

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

[[2-bromo-4-(4-phenylbutylcarbamoyl)phenyl]-difluoromethyl]phosphonic acid (PubChem CID 11691180) has the molecular formula C18H19BrF2NO4P and a molecular weight of 462.23 g/mol. Its IUPAC name is [[2-bromo-4-(4-phenylbutylcarbamoyl)phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-(4-phenylbutylcarbamoyl)phenyl]-difluoromethyl]phosphonic acid
PubChem CID11691180
Molecular FormulaC18H19BrF2NO4P
Molecular Weight462.23 g/mol
Exact Mass461.02
IUPAC Name[[2-bromo-4-(4-phenylbutylcarbamoyl)phenyl]-difluoromethyl]phosphonic acid
SMILESO=C(NCCCCc1ccccc1)c1ccc(C(F)(F)P(=O)(O)O)c(Br)c1
InChIInChI=1S/C18H19BrF2NO4P/c19-16-12-14(9-10-15(16)18(20,21)27(24,25)26)17(23)22-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12H,4-5,8,11H2,(H,22,23)(H2,24,25,26)
InChIKeyGKXZPWCKMKSOMH-UHFFFAOYSA-N
XLogP4.43
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.23
LogP ≤ 54.43
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-(4-phenylbutylcarbamoyl)phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-(4-phenylbutylcarbamoyl)phenyl]-difluoromethyl]phosphonic acid (CID 11691180) is [[2-bromo-4-(4-phenylbutylcarbamoyl)phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-(4-phenylbutylcarbamoyl)phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-(4-phenylbutylcarbamoyl)phenyl]-difluoromethyl]phosphonic acid is O=C(NCCCCc1ccccc1)c1ccc(C(F)(F)P(=O)(O)O)c(Br)c1.
What is the InChIKey of [[2-bromo-4-(4-phenylbutylcarbamoyl)phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is GKXZPWCKMKSOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrF2NO4P/c19-16-12-14(9-10-15(16)18(20,21)27(24,25)26)17(23)22-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12H,4-5,8,11H2,(H,22,23)(H2,24,25,26).
What are the key properties of [[2-bromo-4-(4-phenylbutylcarbamoyl)phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-(4-phenylbutylcarbamoyl)phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 462.23 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-(4-phenylbutylcarbamoyl)phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 11691180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).