N-[(6-bromo-2-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline

C13H9BrClF3N2 — CID 115937775

IUPACN-[(6-bromo-2-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Cl)ccc1NCc1cccc(Br)n1
InChIInChI=1S/C13H9BrClF3N2/c14-12-3-1-2-9(20-12)7-19-11-5-4-8(15)6-10(11)13(16,17)18/h1-6,19H,7H2
InChIKeyMEQLYJLRPNCGDD-UHFFFAOYSA-N
MW365.58 g/mol
LogP5.13
Rot. Bonds3

About N-[(6-bromo-2-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline

N-[(6-bromo-2-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline (PubChem CID 115937775) has the molecular formula C13H9BrClF3N2 and a molecular weight of 365.58 g/mol. Its IUPAC name is N-[(6-bromo-2-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(6-bromo-2-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline
PubChem CID115937775
Molecular FormulaC13H9BrClF3N2
Molecular Weight365.58 g/mol
Exact Mass363.96
IUPAC NameN-[(6-bromo-2-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Cl)ccc1NCc1cccc(Br)n1
InChIInChI=1S/C13H9BrClF3N2/c14-12-3-1-2-9(20-12)7-19-11-5-4-8(15)6-10(11)13(16,17)18/h1-6,19H,7H2
InChIKeyMEQLYJLRPNCGDD-UHFFFAOYSA-N
XLogP5.13
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.58
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(6-bromo-2-pyridinyl)methyl]-5-chloro-2-fluoroaniline
CID 112581924
N-[(6-bromo-2-pyridinyl)methyl]-3,5-dichloroaniline
CID 112581737
N-[(6-bromo-2-pyridinyl)methyl]-2,4,5-trichloroaniline
CID 112581720
N-[(5-bromo-3-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline
CID 104796648
6-[[4-chloro-2-(trifluoromethyl)anilino]methyl]pyridin-3-ol
CID 79775734
N-[(5-bromofuran-2-yl)methyl]-4-chloro-2-(trifluoromethyl)aniline
CID 28534147
4-bromo-N-[(6-bromo-2-pyridinyl)methyl]-2-(trifluoromethoxy)aniline
CID 103192772
4-chloro-N-[(2-methylphenyl)methyl]-2-(trifluoromethyl)aniline
CID 29045449
N-[(2-aminophenyl)methyl]-4-chloro-2-(trifluoromethyl)aniline
CID 66385827
N-[(6-bromo-2-pyridinyl)methyl]-4-fluoro-2-iodoaniline
CID 112582493
N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-(trifluoromethyl)aniline
CID 66473781
4-chloro-N-(1H-pyrazol-5-ylmethyl)-2-(trifluoromethyl)aniline
CID 43662296

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline?
The IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline (CID 115937775) is N-[(6-bromo-2-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(6-bromo-2-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline?
The canonical SMILES for N-[(6-bromo-2-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline is FC(F)(F)c1cc(Cl)ccc1NCc1cccc(Br)n1.
What is the InChIKey of N-[(6-bromo-2-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline?
The InChIKey is MEQLYJLRPNCGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClF3N2/c14-12-3-1-2-9(20-12)7-19-11-5-4-8(15)6-10(11)13(16,17)18/h1-6,19H,7H2.
What are the key properties of N-[(6-bromo-2-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline?
N-[(6-bromo-2-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline has a molecular weight of 365.58 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline is sourced from PubChem (CID 115937775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).