1-[2-bromo-5-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]phenyl]-N-phosphanylmethanamine

C18H21BrF2NPS — CID 144646484

IUPAC1-[2-bromo-5-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]phenyl]-N-phosphanylmethanamine
SMILESFc1ccc(CCCCCSc2cc(Br)c(CNP)cc2F)cc1
InChIInChI=1S/C18H21BrF2NPS/c19-16-11-18(17(21)10-14(16)12-22-23)24-9-3-1-2-4-13-5-7-15(20)8-6-13/h5-8,10-11,22H,1-4,9,12,23H2
InChIKeyJKBOJYARYQGKKQ-UHFFFAOYSA-N
MW432.31 g/mol
LogP6.11
Rot. Bonds9

About 1-[2-bromo-5-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]phenyl]-N-phosphanylmethanamine

1-[2-bromo-5-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]phenyl]-N-phosphanylmethanamine (PubChem CID 144646484) has the molecular formula C18H21BrF2NPS and a molecular weight of 432.31 g/mol. Its IUPAC name is 1-[2-bromo-5-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]phenyl]-N-phosphanylmethanamine.

Molecular Properties

Compound Name1-[2-bromo-5-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]phenyl]-N-phosphanylmethanamine
PubChem CID144646484
Molecular FormulaC18H21BrF2NPS
Molecular Weight432.31 g/mol
Exact Mass431.03
IUPAC Name1-[2-bromo-5-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]phenyl]-N-phosphanylmethanamine
SMILESFc1ccc(CCCCCSc2cc(Br)c(CNP)cc2F)cc1
InChIInChI=1S/C18H21BrF2NPS/c19-16-11-18(17(21)10-14(16)12-22-23)24-9-3-1-2-4-13-5-7-15(20)8-6-13/h5-8,10-11,22H,1-4,9,12,23H2
InChIKeyJKBOJYARYQGKKQ-UHFFFAOYSA-N
XLogP6.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.31
LogP ≤ 56.11
H-Bond Donors ≤ 51
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 1-[2-bromo-5-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]phenyl]-N-phosphanylmethanamine?
The IUPAC name of 1-[2-bromo-5-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]phenyl]-N-phosphanylmethanamine (CID 144646484) is 1-[2-bromo-5-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]phenyl]-N-phosphanylmethanamine.
What is the SMILES notation for 1-[2-bromo-5-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]phenyl]-N-phosphanylmethanamine?
The canonical SMILES for 1-[2-bromo-5-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]phenyl]-N-phosphanylmethanamine is Fc1ccc(CCCCCSc2cc(Br)c(CNP)cc2F)cc1.
What is the InChIKey of 1-[2-bromo-5-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]phenyl]-N-phosphanylmethanamine?
The InChIKey is JKBOJYARYQGKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrF2NPS/c19-16-11-18(17(21)10-14(16)12-22-23)24-9-3-1-2-4-13-5-7-15(20)8-6-13/h5-8,10-11,22H,1-4,9,12,23H2.
What are the key properties of 1-[2-bromo-5-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]phenyl]-N-phosphanylmethanamine?
1-[2-bromo-5-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]phenyl]-N-phosphanylmethanamine has a molecular weight of 432.31 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-5-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]phenyl]-N-phosphanylmethanamine is sourced from PubChem (CID 144646484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).