[5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]methanamine

C13H7Cl5FN — CID 134631525

IUPAC[5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]methanamine
SMILESNCc1cc(F)ccc1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H7Cl5FN/c14-9-8(10(15)12(17)13(18)11(9)16)7-2-1-6(19)3-5(7)4-20/h1-3H,4,20H2
InChIKeyDUXOHXVDRQCWHF-UHFFFAOYSA-N
MW373.47 g/mol
LogP6.22
Rot. Bonds2

About [5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]methanamine

[5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]methanamine (PubChem CID 134631525) has the molecular formula C13H7Cl5FN and a molecular weight of 373.47 g/mol. Its IUPAC name is [5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]methanamine.

Molecular Properties

Compound Name[5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]methanamine
PubChem CID134631525
Molecular FormulaC13H7Cl5FN
Molecular Weight373.47 g/mol
Exact Mass370.90
IUPAC Name[5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]methanamine
SMILESNCc1cc(F)ccc1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H7Cl5FN/c14-9-8(10(15)12(17)13(18)11(9)16)7-2-1-6(19)3-5(7)4-20/h1-3H,4,20H2
InChIKeyDUXOHXVDRQCWHF-UHFFFAOYSA-N
XLogP6.22
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.47
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]methanamine?
The IUPAC name of [5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]methanamine (CID 134631525) is [5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]methanamine.
What is the SMILES notation for [5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]methanamine?
The canonical SMILES for [5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]methanamine is NCc1cc(F)ccc1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of [5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]methanamine?
The InChIKey is DUXOHXVDRQCWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl5FN/c14-9-8(10(15)12(17)13(18)11(9)16)7-2-1-6(19)3-5(7)4-20/h1-3H,4,20H2.
What are the key properties of [5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]methanamine?
[5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]methanamine has a molecular weight of 373.47 g/mol, XLogP of 6.22, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]methanamine is sourced from PubChem (CID 134631525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).