N-[(4-bromo-3-chloro-2-fluorophenyl)-pyridazin-4-ylmethyl]propan-1-amine

C14H14BrClFN3 — CID 106764348

IUPACN-[(4-bromo-3-chloro-2-fluorophenyl)-pyridazin-4-ylmethyl]propan-1-amine
SMILESCCCNC(c1ccnnc1)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C14H14BrClFN3/c1-2-6-18-14(9-5-7-19-20-8-9)10-3-4-11(15)12(16)13(10)17/h3-5,7-8,14,18H,2,6H2,1H3
InChIKeyTZRDBXNYQFBQCI-UHFFFAOYSA-N
MW358.64 g/mol
LogP4.12
Rot. Bonds5

About N-[(4-bromo-3-chloro-2-fluorophenyl)-pyridazin-4-ylmethyl]propan-1-amine

N-[(4-bromo-3-chloro-2-fluorophenyl)-pyridazin-4-ylmethyl]propan-1-amine (PubChem CID 106764348) has the molecular formula C14H14BrClFN3 and a molecular weight of 358.64 g/mol. Its IUPAC name is N-[(4-bromo-3-chloro-2-fluorophenyl)-pyridazin-4-ylmethyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-chloro-2-fluorophenyl)-pyridazin-4-ylmethyl]propan-1-amine
PubChem CID106764348
Molecular FormulaC14H14BrClFN3
Molecular Weight358.64 g/mol
Exact Mass357.00
IUPAC NameN-[(4-bromo-3-chloro-2-fluorophenyl)-pyridazin-4-ylmethyl]propan-1-amine
SMILESCCCNC(c1ccnnc1)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C14H14BrClFN3/c1-2-6-18-14(9-5-7-19-20-8-9)10-3-4-11(15)12(16)13(10)17/h3-5,7-8,14,18H,2,6H2,1H3
InChIKeyTZRDBXNYQFBQCI-UHFFFAOYSA-N
XLogP4.12
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.64
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine
CID 106764663
N-[(4-bromo-3-chloro-2-fluorophenyl)-(3-iodophenyl)methyl]propan-1-amine
CID 106764355
N-[(4-bromo-3-chloro-2-fluorophenyl)-pyrimidin-4-ylmethyl]propan-1-amine
CID 106762527
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-chlorophenyl)methyl]propan-1-amine
CID 106762425
N-[(3-fluoro-4-pyridinyl)-pyridazin-4-ylmethyl]propan-1-amine
CID 105181955
N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 106764829
N-[(3-bromo-2-fluorophenyl)-pyridazin-4-ylmethyl]ethanamine
CID 106647759
N-[(2,4-dimethylphenyl)-pyridazin-4-ylmethyl]propan-1-amine
CID 105145275
N-[(5-fluoro-3-pyridinyl)-pyridazin-4-ylmethyl]propan-1-amine
CID 105102315
N-[(4-bromo-3-chloro-2-fluorophenyl)-(4-bromophenyl)methyl]ethanamine
CID 106762270
N-[(4-bromo-3-chloro-2-fluorophenyl)-(4-ethylphenyl)methyl]ethanamine
CID 106762298
N-[(2-methoxyphenyl)-pyridazin-4-ylmethyl]propan-1-amine
CID 105093478

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-chloro-2-fluorophenyl)-pyridazin-4-ylmethyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-3-chloro-2-fluorophenyl)-pyridazin-4-ylmethyl]propan-1-amine (CID 106764348) is N-[(4-bromo-3-chloro-2-fluorophenyl)-pyridazin-4-ylmethyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-3-chloro-2-fluorophenyl)-pyridazin-4-ylmethyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-3-chloro-2-fluorophenyl)-pyridazin-4-ylmethyl]propan-1-amine is CCCNC(c1ccnnc1)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of N-[(4-bromo-3-chloro-2-fluorophenyl)-pyridazin-4-ylmethyl]propan-1-amine?
The InChIKey is TZRDBXNYQFBQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClFN3/c1-2-6-18-14(9-5-7-19-20-8-9)10-3-4-11(15)12(16)13(10)17/h3-5,7-8,14,18H,2,6H2,1H3.
What are the key properties of N-[(4-bromo-3-chloro-2-fluorophenyl)-pyridazin-4-ylmethyl]propan-1-amine?
N-[(4-bromo-3-chloro-2-fluorophenyl)-pyridazin-4-ylmethyl]propan-1-amine has a molecular weight of 358.64 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-chloro-2-fluorophenyl)-pyridazin-4-ylmethyl]propan-1-amine is sourced from PubChem (CID 106764348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).