N-[(4-bromo-3-chloro-2-fluorophenyl)-(2H-triazol-4-yl)methyl]ethanamine

C11H11BrClFN4 — CID 106762829

IUPACN-[(4-bromo-3-chloro-2-fluorophenyl)-(2H-triazol-4-yl)methyl]ethanamine
SMILESCCNC(c1cn[nH]n1)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C11H11BrClFN4/c1-2-15-11(8-5-16-18-17-8)6-3-4-7(12)9(13)10(6)14/h3-5,11,15H,2H2,1H3,(H,16,17,18)
InChIKeyQLZZYGHVRDAASG-UHFFFAOYSA-N
MW333.59 g/mol
LogP3.06
Rot. Bonds4

About N-[(4-bromo-3-chloro-2-fluorophenyl)-(2H-triazol-4-yl)methyl]ethanamine

N-[(4-bromo-3-chloro-2-fluorophenyl)-(2H-triazol-4-yl)methyl]ethanamine (PubChem CID 106762829) has the molecular formula C11H11BrClFN4 and a molecular weight of 333.59 g/mol. Its IUPAC name is N-[(4-bromo-3-chloro-2-fluorophenyl)-(2H-triazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-3-chloro-2-fluorophenyl)-(2H-triazol-4-yl)methyl]ethanamine
PubChem CID106762829
Molecular FormulaC11H11BrClFN4
Molecular Weight333.59 g/mol
Exact Mass331.98
IUPAC NameN-[(4-bromo-3-chloro-2-fluorophenyl)-(2H-triazol-4-yl)methyl]ethanamine
SMILESCCNC(c1cn[nH]n1)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C11H11BrClFN4/c1-2-15-11(8-5-16-18-17-8)6-3-4-7(12)9(13)10(6)14/h3-5,11,15H,2H2,1H3,(H,16,17,18)
InChIKeyQLZZYGHVRDAASG-UHFFFAOYSA-N
XLogP3.06
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.59
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-5-fluorophenyl)-(2H-triazol-4-yl)methyl]ethanamine
CID 105395319
N-[(4-bromo-3-chloro-2-fluorophenyl)-(4-bromophenyl)methyl]ethanamine
CID 106762270
N-[(4-bromo-3-chloro-2-fluorophenyl)-(1H-imidazol-2-yl)methyl]ethanamine
CID 106762810
N-[(4-bromo-3-chloro-2-fluorophenyl)-(3-ethyl-4-pyridinyl)methyl]ethanamine
CID 106762905
N-[(4-bromo-3-chloro-2-fluorophenyl)-(4-ethylphenyl)methyl]ethanamine
CID 106762298
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-bromo-5-methylphenyl)methyl]ethanamine
CID 106764876
N-[(4-bromo-3-chloro-2-fluorophenyl)-(3,5-dimethyl-2-pyridinyl)methyl]ethanamine
CID 106762929
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methylsulfanylphenyl)methyl]ethanamine
CID 106764378
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine
CID 106859024
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-bromo-6-fluorophenyl)methyl]ethanamine
CID 106763059
N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-bromo-2-fluorophenyl)methyl]ethanamine
CID 106763062
N-[(4-bromo-3-chloro-2-fluorophenyl)-(4-chloro-3-methylphenyl)methyl]ethanamine
CID 106764878

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-chloro-2-fluorophenyl)-(2H-triazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-3-chloro-2-fluorophenyl)-(2H-triazol-4-yl)methyl]ethanamine (CID 106762829) is N-[(4-bromo-3-chloro-2-fluorophenyl)-(2H-triazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-3-chloro-2-fluorophenyl)-(2H-triazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-3-chloro-2-fluorophenyl)-(2H-triazol-4-yl)methyl]ethanamine is CCNC(c1cn[nH]n1)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of N-[(4-bromo-3-chloro-2-fluorophenyl)-(2H-triazol-4-yl)methyl]ethanamine?
The InChIKey is QLZZYGHVRDAASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClFN4/c1-2-15-11(8-5-16-18-17-8)6-3-4-7(12)9(13)10(6)14/h3-5,11,15H,2H2,1H3,(H,16,17,18).
What are the key properties of N-[(4-bromo-3-chloro-2-fluorophenyl)-(2H-triazol-4-yl)methyl]ethanamine?
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2H-triazol-4-yl)methyl]ethanamine has a molecular weight of 333.59 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-chloro-2-fluorophenyl)-(2H-triazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 106762829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).